REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pw3_1_D DATA FIRST_RESID 32 DATA SEQUENCE EGFVFTTVKE NPITSVKNQN RAGTCWCYSS YSFLESELLR XGKGEYDLSE DATA SEQUENCE XFTVYNTYLD RADAAVRTHG DVSFSQGGSF YDALYGXETF GLVPEEEXRP DATA SEQUENCE GXXYADTLSN HTELSALTDA XVAAIAKGKL RKLQSDENNA XLWKKAVAAV DATA SEQUENCE HQIYLGVPPE KFTYKGKEYT PKSFFESTGL KASDYVSLTS YTHHPFYTQF DATA SEQUENCE PLEIQDNWRH GXSYNLPLDE FXEVFDNAIN TGYTIAWGSD VSESGFTRDG DATA SEQUENCE VAVXPDDXXX XXXXXXXXXX XXXXXXXXKK LNTKPQPQKW CTQAERQLAY DATA SEQUENCE DNYETTDDHG XQIYGIAKDQ EGNEYYXVKN SWGTNSKYNG IWYASKAFVR DATA SEQUENCE YKTXNIVVHK DALPKAIKAK LGIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.506 176.600 -0.157 0.000 1.382 32 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 32 E CB 0.000 29.641 29.700 -0.099 0.000 0.812 33 G N -0.030 108.657 108.800 -0.188 0.000 3.247 33 G HA2 0.803 4.763 3.960 -0.000 0.000 0.199 33 G HA3 0.803 4.763 3.960 -0.000 0.000 0.199 33 G C -0.910 173.743 174.900 -0.411 0.000 1.172 33 G CA -0.662 44.293 45.100 -0.241 0.000 0.844 33 G HN 0.414 nan 8.290 nan 0.000 0.619 34 F N -0.010 119.807 119.950 -0.222 0.000 2.421 34 F HA 0.595 5.122 4.527 -0.000 0.000 0.337 34 F C 0.098 175.562 175.800 -0.559 0.000 1.105 34 F CA -0.530 57.167 58.000 -0.506 0.000 1.049 34 F CB 2.390 40.953 39.000 -0.729 0.000 1.139 34 F HN 0.045 nan 8.300 nan 0.000 0.479 35 V N 4.532 124.162 119.914 -0.473 0.000 2.407 35 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 35 V C -0.741 175.021 176.094 -0.554 0.000 1.018 35 V CA -0.880 61.188 62.300 -0.387 0.000 0.842 35 V CB 1.102 32.808 31.823 -0.194 0.000 0.996 35 V HN 0.436 nan 8.190 nan 0.000 0.426 36 F N 1.966 121.738 119.950 -0.295 0.000 2.422 36 F HA 0.661 5.188 4.527 -0.000 0.000 0.333 36 F C 0.777 176.452 175.800 -0.209 0.000 1.095 36 F CA -0.439 57.313 58.000 -0.414 0.000 1.038 36 F CB 2.045 40.469 39.000 -0.959 0.000 1.156 36 F HN 0.326 nan 8.300 nan 0.000 0.483 37 T N 1.389 115.981 114.554 0.063 0.000 2.809 37 T HA 0.278 4.628 4.350 -0.000 0.000 0.284 37 T C -0.221 174.526 174.700 0.078 0.000 0.992 37 T CA -0.751 61.383 62.100 0.056 0.000 0.957 37 T CB 1.056 69.942 68.868 0.030 0.000 0.942 37 T HN 0.447 nan 8.240 nan 0.000 0.439 38 T N 3.049 117.648 114.554 0.076 0.000 2.853 38 T HA 0.126 4.476 4.350 -0.000 0.000 0.298 38 T C 1.509 176.236 174.700 0.044 0.000 0.978 38 T CA -0.256 61.882 62.100 0.063 0.000 1.152 38 T CB 0.692 69.596 68.868 0.059 0.000 0.914 38 T HN 0.365 nan 8.240 nan 0.000 0.539 39 V N 3.051 122.985 119.914 0.034 0.000 2.492 39 V HA 0.221 4.341 4.120 -0.000 0.000 0.241 39 V C 0.795 176.904 176.094 0.024 0.000 1.041 39 V CA 1.027 63.343 62.300 0.027 0.000 1.057 39 V CB -0.051 31.785 31.823 0.020 0.000 0.711 39 V HN 0.775 nan 8.190 nan 0.000 0.468 40 K N 0.585 120.996 120.400 0.019 0.000 2.542 40 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 40 K C -1.609 175.000 176.600 0.014 0.000 0.932 40 K CA -0.575 55.727 56.287 0.025 0.000 0.820 40 K CB 2.069 34.589 32.500 0.033 0.000 1.345 40 K HN 0.456 nan 8.250 nan 0.000 0.432 41 E N 2.487 122.711 120.200 0.039 0.000 2.356 41 E HA 0.443 4.793 4.350 -0.000 0.000 0.275 41 E C -1.147 175.526 176.600 0.122 0.000 0.904 41 E CA -1.151 55.292 56.400 0.072 0.000 0.757 41 E CB 1.534 31.299 29.700 0.108 0.000 1.232 41 E HN 0.391 nan 8.360 nan 0.000 0.442 42 N N 1.745 120.555 118.700 0.183 0.000 2.443 42 N HA 0.437 5.177 4.740 -0.000 0.000 0.293 42 N C -2.581 173.008 175.510 0.131 0.000 1.159 42 N CA -1.893 51.231 53.050 0.124 0.000 0.904 42 N CB 1.213 39.752 38.487 0.087 0.000 1.214 42 N HN 0.366 nan 8.380 nan 0.000 0.513 43 P HA 0.214 nan 4.420 nan 0.000 0.268 43 P C -0.463 176.812 177.300 -0.041 0.000 1.204 43 P CA 0.089 63.190 63.100 0.000 0.000 0.768 43 P CB 0.427 32.116 31.700 -0.019 0.000 0.842 44 I N -1.215 119.292 120.570 -0.106 0.000 3.002 44 I HA 0.675 4.845 4.170 -0.000 0.000 0.310 44 I C 0.200 176.257 176.117 -0.100 0.000 1.087 44 I CA -1.000 60.207 61.300 -0.155 0.000 1.017 44 I CB 2.299 40.068 38.000 -0.385 0.000 1.226 44 I HN 0.234 nan 8.210 nan 0.000 0.443 45 T N 0.190 114.706 114.554 -0.064 0.000 2.814 45 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 45 T C 0.529 175.215 174.700 -0.025 0.000 0.998 45 T CA -0.285 61.802 62.100 -0.022 0.000 0.935 45 T CB 0.922 69.800 68.868 0.017 0.000 1.167 45 T HN 0.873 nan 8.240 nan 0.000 0.545 46 S N -0.288 115.417 115.700 0.009 0.000 2.573 46 S HA 0.281 4.750 4.470 -0.000 0.000 0.277 46 S C 0.187 174.810 174.600 0.039 0.000 1.346 46 S CA -1.038 57.175 58.200 0.022 0.000 1.034 46 S CB -0.049 63.175 63.200 0.039 0.000 0.879 46 S HN 0.666 nan 8.310 nan 0.000 0.528 47 V N 3.693 123.635 119.914 0.047 0.000 2.521 47 V HA 0.227 4.347 4.120 -0.000 0.000 0.286 47 V C 0.535 176.682 176.094 0.088 0.000 1.034 47 V CA -0.138 62.204 62.300 0.070 0.000 1.045 47 V CB 0.108 31.985 31.823 0.090 0.000 0.974 47 V HN 0.770 nan 8.190 nan 0.000 0.480 48 K N 3.374 123.834 120.400 0.099 0.000 2.210 48 K HA 0.482 4.802 4.320 -0.000 0.000 0.236 48 K C -0.347 176.255 176.600 0.004 0.000 1.016 48 K CA -0.958 55.390 56.287 0.100 0.000 0.913 48 K CB 0.919 33.565 32.500 0.242 0.000 1.141 48 K HN 0.543 nan 8.250 nan 0.000 0.462 49 N N 1.593 120.243 118.700 -0.082 0.000 2.540 49 N HA 0.028 4.767 4.740 -0.000 0.000 0.275 49 N C 0.362 175.656 175.510 -0.360 0.000 1.053 49 N CA -0.139 52.837 53.050 -0.122 0.000 0.876 49 N CB 1.133 39.621 38.487 0.002 0.000 1.284 49 N HN 0.556 nan 8.380 nan 0.000 0.518 50 Q N 2.373 121.847 119.800 -0.544 0.000 2.369 50 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 50 Q C 0.510 176.385 176.000 -0.209 0.000 0.963 50 Q CA 0.664 56.088 55.803 -0.632 0.000 0.894 50 Q CB -0.048 28.418 28.738 -0.454 0.000 0.965 50 Q HN 0.610 nan 8.270 nan 0.000 0.475 51 N N 1.364 119.999 118.700 -0.108 0.000 1.188 51 N HA -0.303 4.437 4.740 -0.000 0.000 0.128 51 N C -0.885 174.576 175.510 -0.083 0.000 0.759 51 N CA 2.245 55.255 53.050 -0.067 0.000 0.905 51 N CB -0.801 37.666 38.487 -0.033 0.000 1.156 51 N HN 0.410 nan 8.380 nan 0.000 0.553 52 R N 0.830 121.283 120.500 -0.079 0.000 3.956 52 R HA 0.655 4.995 4.340 -0.000 0.000 0.237 52 R C -0.832 175.406 176.300 -0.103 0.000 1.552 52 R CA 0.397 56.450 56.100 -0.078 0.000 1.529 52 R CB 0.018 30.287 30.300 -0.052 0.000 1.376 52 R HN 0.473 nan 8.270 nan 0.000 0.733 53 A N -0.651 122.115 122.820 -0.090 0.000 2.594 53 A HA 0.520 4.840 4.320 -0.000 0.000 0.296 53 A C 0.089 177.710 177.584 0.062 0.000 1.061 53 A CA -0.743 51.266 52.037 -0.045 0.000 0.689 53 A CB 1.389 20.226 19.000 -0.273 0.000 1.280 53 A HN 0.405 nan 8.150 nan 0.000 0.406 54 G N 0.686 109.575 108.800 0.148 0.000 3.574 54 G HA2 0.382 4.342 3.960 -0.000 0.000 0.262 54 G HA3 0.382 4.342 3.960 -0.000 0.000 0.262 54 G C 0.566 175.643 174.900 0.294 0.000 1.231 54 G CA 0.759 45.981 45.100 0.203 0.000 1.608 54 G HN 1.296 nan 8.290 nan 0.000 0.628 55 T N -2.910 111.746 114.554 0.171 0.000 3.186 55 T HA -0.010 4.340 4.350 -0.000 0.000 0.257 55 T C 2.218 176.785 174.700 -0.221 0.000 1.029 55 T CA 0.326 62.379 62.100 -0.078 0.000 0.916 55 T CB -0.755 68.121 68.868 0.014 0.000 1.041 55 T HN 0.460 nan 8.240 nan 0.000 0.562 56 C N 0.517 119.821 119.300 0.006 0.000 2.411 56 C HA -0.030 4.430 4.460 -0.000 0.000 0.279 56 C C 2.611 177.552 174.990 -0.082 0.000 1.288 56 C CA 0.030 59.032 59.018 -0.027 0.000 1.764 56 C CB -1.906 25.767 27.740 -0.111 0.000 1.974 56 C HN 0.835 nan 8.230 nan 0.000 0.498 57 W N 0.732 122.002 121.300 -0.050 0.000 2.342 57 W HA -0.150 4.510 4.660 -0.000 0.000 0.297 57 W C 2.348 178.846 176.519 -0.035 0.000 1.213 57 W CA 1.076 58.357 57.345 -0.108 0.000 1.251 57 W CB -1.703 27.658 29.460 -0.165 0.000 1.136 57 W HN 0.489 nan 8.180 nan 0.000 0.526 58 C N 0.324 119.087 119.300 -0.896 0.000 2.505 58 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 58 C C 2.801 177.403 174.990 -0.646 0.000 1.316 58 C CA 0.623 59.046 59.018 -0.991 0.000 1.720 58 C CB -1.432 25.329 27.740 -1.632 0.000 2.050 58 C HN 0.310 nan 8.230 nan 0.000 0.493 59 Y N 2.086 122.145 120.300 -0.402 0.000 2.145 59 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 59 Y C 3.011 178.887 175.900 -0.039 0.000 1.145 59 Y CA 2.342 60.344 58.100 -0.163 0.000 1.148 59 Y CB -0.490 37.903 38.460 -0.112 0.000 0.981 59 Y HN 0.494 nan 8.280 nan 0.000 0.507 60 S N -1.504 114.269 115.700 0.121 0.000 2.383 60 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 60 S C 2.131 176.845 174.600 0.191 0.000 1.026 60 S CA 1.294 59.587 58.200 0.155 0.000 0.981 60 S CB -0.824 62.479 63.200 0.172 0.000 0.818 60 S HN 0.310 nan 8.310 nan 0.000 0.472 61 S N 0.772 116.596 115.700 0.207 0.000 2.370 61 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 61 S C 1.604 176.419 174.600 0.358 0.000 1.033 61 S CA 1.298 59.642 58.200 0.241 0.000 1.011 61 S CB -0.531 62.808 63.200 0.231 0.000 0.852 61 S HN 0.609 nan 8.310 nan 0.000 0.457 62 Y N 1.679 122.014 120.300 0.057 0.000 2.337 62 Y HA 0.142 4.692 4.550 -0.000 0.000 0.293 62 Y C 2.809 178.729 175.900 0.034 0.000 1.123 62 Y CA -0.312 57.797 58.100 0.015 0.000 1.201 62 Y CB -1.118 37.303 38.460 -0.065 0.000 1.011 62 Y HN 0.170 nan 8.280 nan 0.000 0.545 63 S N 0.290 116.125 115.700 0.225 0.000 2.370 63 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 63 S C 1.905 176.583 174.600 0.131 0.000 1.033 63 S CA 1.411 59.699 58.200 0.146 0.000 1.011 63 S CB -0.706 62.575 63.200 0.135 0.000 0.852 63 S HN 0.485 nan 8.310 nan 0.000 0.457 64 F N 2.245 122.204 119.950 0.015 0.000 2.075 64 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 64 F C 1.814 177.589 175.800 -0.040 0.000 1.113 64 F CA 1.326 59.307 58.000 -0.032 0.000 1.218 64 F CB -0.464 38.468 39.000 -0.114 0.000 0.984 64 F HN 0.079 nan 8.300 nan 0.000 0.472 65 L N 0.062 121.226 121.223 -0.098 0.000 2.131 65 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 65 L C 2.331 179.058 176.870 -0.239 0.000 1.092 65 L CA 1.568 56.254 54.840 -0.257 0.000 0.759 65 L CB -0.737 41.265 42.059 -0.095 0.000 0.903 65 L HN 0.216 nan 8.230 nan 0.000 0.435 66 E N -0.530 119.588 120.200 -0.136 0.000 2.106 66 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 66 E C 2.336 178.877 176.600 -0.099 0.000 0.984 66 E CA 1.231 57.574 56.400 -0.095 0.000 0.806 66 E CB 0.017 29.709 29.700 -0.012 0.000 0.750 66 E HN 0.294 nan 8.360 nan 0.000 0.458 67 S N 0.635 116.258 115.700 -0.127 0.000 2.382 67 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 67 S C 1.723 176.210 174.600 -0.188 0.000 1.027 67 S CA 0.792 58.912 58.200 -0.132 0.000 0.991 67 S CB -0.101 63.036 63.200 -0.104 0.000 0.823 67 S HN 0.231 nan 8.310 nan 0.000 0.469 68 E N 1.193 121.213 120.200 -0.300 0.000 2.077 68 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 68 E C 2.105 178.608 176.600 -0.161 0.000 0.989 68 E CA 0.789 57.040 56.400 -0.249 0.000 0.800 68 E CB -0.413 29.116 29.700 -0.284 0.000 0.746 68 E HN 0.467 nan 8.360 nan 0.000 0.452 69 L N 0.451 121.574 121.223 -0.166 0.000 2.083 69 L HA -0.178 4.161 4.340 -0.000 0.000 0.209 69 L C 2.621 179.458 176.870 -0.055 0.000 1.083 69 L CA 0.729 55.490 54.840 -0.132 0.000 0.752 69 L CB -0.399 41.533 42.059 -0.212 0.000 0.899 69 L HN 0.105 nan 8.230 nan 0.000 0.433 70 L N -0.698 120.495 121.223 -0.049 0.000 2.017 70 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 70 L C 2.007 178.833 176.870 -0.073 0.000 1.073 70 L CA 0.719 55.537 54.840 -0.037 0.000 0.745 70 L CB -0.385 41.651 42.059 -0.037 0.000 0.894 70 L HN 0.255 nan 8.230 nan 0.000 0.432 74 K N 0.986 121.399 120.400 0.022 0.000 2.374 74 K HA 0.392 4.712 4.320 -0.000 0.000 0.196 74 K C 1.390 178.086 176.600 0.160 0.000 1.023 74 K CA 0.671 57.014 56.287 0.094 0.000 1.103 74 K CB 1.036 33.594 32.500 0.097 0.000 0.848 74 K HN 1.022 nan 8.250 nan 0.000 0.528 75 G N 2.003 110.859 108.800 0.093 0.000 2.660 75 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.215 75 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.215 75 G C -1.049 173.923 174.900 0.120 0.000 1.345 75 G CA -0.477 44.660 45.100 0.061 0.000 0.877 75 G HN 0.244 nan 8.290 nan 0.000 0.549 76 E N -0.198 120.021 120.200 0.032 0.000 2.200 76 E HA 0.602 4.952 4.350 -0.000 0.000 0.283 76 E C -0.974 175.638 176.600 0.021 0.000 1.015 76 E CA -0.597 55.839 56.400 0.060 0.000 0.819 76 E CB 0.507 30.216 29.700 0.016 0.000 1.081 76 E HN 0.426 nan 8.360 nan 0.000 0.397 77 Y N 2.016 122.321 120.300 0.008 0.000 2.509 77 Y HA 0.299 4.849 4.550 -0.000 0.000 0.341 77 Y C -0.285 175.618 175.900 0.006 0.000 1.038 77 Y CA -0.983 57.131 58.100 0.023 0.000 1.089 77 Y CB 1.842 40.275 38.460 -0.045 0.000 1.241 77 Y HN 0.446 nan 8.280 nan 0.000 0.468 78 D N 2.477 122.977 120.400 0.166 0.000 2.440 78 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 78 D C -1.313 175.010 176.300 0.038 0.000 1.180 78 D CA -0.188 53.866 54.000 0.090 0.000 0.894 78 D CB 0.495 41.341 40.800 0.076 0.000 1.111 78 D HN 0.461 nan 8.370 nan 0.000 0.544 79 L N 1.486 122.695 121.223 -0.024 0.000 2.399 79 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 79 L C 0.925 177.787 176.870 -0.013 0.000 1.114 79 L CA -0.821 53.937 54.840 -0.137 0.000 0.804 79 L CB 1.492 43.209 42.059 -0.569 0.000 1.146 79 L HN 0.274 nan 8.230 nan 0.000 0.451 80 S N 1.361 117.059 115.700 -0.003 0.000 2.405 80 S HA 0.154 4.623 4.470 -0.000 0.000 0.291 80 S C 0.093 174.818 174.600 0.209 0.000 1.137 80 S CA -0.724 57.512 58.200 0.059 0.000 1.061 80 S CB -0.087 63.101 63.200 -0.020 0.000 1.001 80 S HN 0.512 nan 8.310 nan 0.000 0.507 84 T N 0.947 115.522 114.554 0.036 0.000 2.896 84 T HA -0.018 4.331 4.350 -0.000 0.000 0.263 84 T C 1.853 176.478 174.700 -0.126 0.000 1.050 84 T CA 1.650 63.724 62.100 -0.043 0.000 1.140 84 T CB -0.267 68.673 68.868 0.121 0.000 0.877 84 T HN 0.131 nan 8.240 nan 0.000 0.457 85 V N 0.966 120.758 119.914 -0.203 0.000 2.287 85 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 85 V C 2.016 177.816 176.094 -0.490 0.000 1.053 85 V CA 1.797 63.890 62.300 -0.344 0.000 1.027 85 V CB -0.709 30.912 31.823 -0.336 0.000 0.646 85 V HN 0.542 nan 8.190 nan 0.000 0.447 86 Y N 1.838 121.907 120.300 -0.386 0.000 2.053 86 Y HA -0.336 4.214 4.550 -0.000 0.000 0.277 86 Y C 2.339 177.972 175.900 -0.446 0.000 1.159 86 Y CA 2.529 60.431 58.100 -0.331 0.000 1.125 86 Y CB -0.598 37.709 38.460 -0.255 0.000 0.969 86 Y HN 0.354 nan 8.280 nan 0.000 0.492 87 N N -0.992 117.351 118.700 -0.595 0.000 2.188 87 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 87 N C 1.649 176.779 175.510 -0.633 0.000 1.018 87 N CA 1.931 54.395 53.050 -0.976 0.000 0.858 87 N CB -0.284 37.084 38.487 -1.865 0.000 0.989 87 N HN 0.348 nan 8.380 nan 0.000 0.426 88 T N 0.051 114.422 114.554 -0.305 0.000 2.746 88 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 88 T C 1.208 175.969 174.700 0.101 0.000 1.039 88 T CA 1.048 63.175 62.100 0.045 0.000 1.142 88 T CB -0.365 68.596 68.868 0.153 0.000 0.866 88 T HN 0.239 nan 8.240 nan 0.000 0.444 89 Y N 1.477 121.707 120.300 -0.116 0.000 2.274 89 Y HA 0.065 4.615 4.550 -0.000 0.000 0.290 89 Y C 2.234 178.028 175.900 -0.178 0.000 1.145 89 Y CA -0.228 57.791 58.100 -0.135 0.000 1.203 89 Y CB -1.091 37.284 38.460 -0.142 0.000 0.984 89 Y HN 0.215 nan 8.280 nan 0.000 0.533 90 L N -0.602 120.468 121.223 -0.255 0.000 2.093 90 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 90 L C 1.913 178.732 176.870 -0.085 0.000 1.085 90 L CA 1.397 56.080 54.840 -0.262 0.000 0.755 90 L CB -0.512 41.285 42.059 -0.437 0.000 0.904 90 L HN 0.068 nan 8.230 nan 0.000 0.435 91 D N -0.129 120.270 120.400 -0.002 0.000 2.144 91 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 91 D C 2.259 178.480 176.300 -0.131 0.000 0.978 91 D CA 0.885 54.949 54.000 0.106 0.000 0.833 91 D CB -0.070 40.952 40.800 0.369 0.000 0.961 91 D HN 0.141 nan 8.370 nan 0.000 0.470 92 R N 0.457 120.755 120.500 -0.337 0.000 2.096 92 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 92 R C 2.036 178.139 176.300 -0.328 0.000 1.127 92 R CA 1.275 56.812 56.100 -0.938 0.000 0.968 92 R CB -0.064 29.767 30.300 -0.782 0.000 0.861 92 R HN 0.099 nan 8.270 nan 0.000 0.440 93 A N 0.804 123.628 122.820 0.007 0.000 1.902 93 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 93 A C 1.783 179.383 177.584 0.027 0.000 1.181 93 A CA 1.946 53.934 52.037 -0.082 0.000 0.623 93 A CB -0.730 18.218 19.000 -0.088 0.000 0.818 93 A HN 0.535 nan 8.150 nan 0.000 0.443 94 D N -0.259 120.225 120.400 0.140 0.000 2.123 94 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 94 D C 1.983 178.307 176.300 0.041 0.000 0.992 94 D CA 1.770 55.896 54.000 0.210 0.000 0.833 94 D CB -0.183 40.696 40.800 0.130 0.000 0.954 94 D HN 0.348 nan 8.370 nan 0.000 0.455 95 A N 0.371 123.146 122.820 -0.075 0.000 1.933 95 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 95 A C 2.385 179.901 177.584 -0.114 0.000 1.175 95 A CA 2.095 54.085 52.037 -0.079 0.000 0.628 95 A CB -1.094 17.810 19.000 -0.160 0.000 0.814 95 A HN 0.349 nan 8.150 nan 0.000 0.444 96 A N -0.574 122.137 122.820 -0.183 0.000 1.877 96 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 96 A C 2.241 179.689 177.584 -0.227 0.000 1.186 96 A CA 1.897 53.825 52.037 -0.180 0.000 0.620 96 A CB -0.934 17.951 19.000 -0.192 0.000 0.822 96 A HN 0.395 nan 8.150 nan 0.000 0.443 97 V N -0.033 119.707 119.914 -0.289 0.000 2.358 97 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 97 V C 2.606 178.482 176.094 -0.363 0.000 1.047 97 V CA 2.068 64.118 62.300 -0.416 0.000 1.035 97 V CB -0.800 30.656 31.823 -0.612 0.000 0.658 97 V HN 0.507 nan 8.190 nan 0.000 0.452 98 R N 0.541 120.930 120.500 -0.185 0.000 2.120 98 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 98 R C 2.045 178.261 176.300 -0.140 0.000 1.123 98 R CA 1.804 57.819 56.100 -0.141 0.000 0.975 98 R CB -0.551 29.744 30.300 -0.009 0.000 0.866 98 R HN 0.699 nan 8.270 nan 0.000 0.446 99 T N -2.678 111.821 114.554 -0.090 0.000 3.206 99 T HA 0.048 4.397 4.350 -0.000 0.000 0.253 99 T C 0.067 174.806 174.700 0.065 0.000 1.042 99 T CA -0.340 61.775 62.100 0.025 0.000 0.931 99 T CB -0.190 68.705 68.868 0.046 0.000 1.029 99 T HN 0.312 nan 8.240 nan 0.000 0.564 100 H N 0.853 119.881 119.070 -0.070 0.000 2.690 100 H HA -0.224 4.332 4.556 -0.000 0.000 0.309 100 H C 1.557 176.833 175.328 -0.087 0.000 1.138 100 H CA 1.049 57.044 56.048 -0.089 0.000 1.142 100 H CB -1.795 27.927 29.762 -0.066 0.000 1.410 100 H HN 0.894 nan 8.280 nan 0.000 0.409 101 G N -0.685 108.089 108.800 -0.044 0.000 2.194 101 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.236 101 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.236 101 G C 0.837 175.723 174.900 -0.024 0.000 0.987 101 G CA 0.580 45.648 45.100 -0.052 0.000 0.635 101 G HN 0.465 nan 8.290 nan 0.000 0.520 102 D N 0.316 120.719 120.400 0.004 0.000 2.084 102 D HA 0.037 4.677 4.640 -0.000 0.000 0.194 102 D C 1.737 178.046 176.300 0.015 0.000 0.990 102 D CA 1.198 55.208 54.000 0.018 0.000 0.826 102 D CB -0.196 40.629 40.800 0.042 0.000 0.971 102 D HN 0.383 nan 8.370 nan 0.000 0.453 103 V N 2.253 122.173 119.914 0.010 0.000 2.458 103 V HA 0.012 4.132 4.120 -0.000 0.000 0.287 103 V C 0.600 176.656 176.094 -0.064 0.000 1.009 103 V CA -0.259 62.034 62.300 -0.012 0.000 1.091 103 V CB 0.260 32.057 31.823 -0.044 0.000 0.960 103 V HN 0.196 nan 8.190 nan 0.000 0.476 104 S N 5.526 121.192 115.700 -0.056 0.000 2.572 104 S HA 0.398 4.868 4.470 -0.000 0.000 0.279 104 S C -0.686 173.850 174.600 -0.107 0.000 1.341 104 S CA -0.455 57.706 58.200 -0.065 0.000 1.043 104 S CB 0.538 63.700 63.200 -0.064 0.000 0.887 104 S HN 0.523 nan 8.310 nan 0.000 0.516 105 F N 2.955 122.773 119.950 -0.220 0.000 2.361 105 F HA 0.588 5.115 4.527 -0.000 0.000 0.364 105 F C 0.210 175.872 175.800 -0.229 0.000 1.117 105 F CA 0.058 57.897 58.000 -0.268 0.000 1.071 105 F CB 0.764 39.616 39.000 -0.247 0.000 1.188 105 F HN 0.993 nan 8.300 nan 0.000 0.464 106 S N 3.363 118.573 115.700 -0.816 0.000 2.727 106 S HA 0.302 4.772 4.470 -0.000 0.000 0.278 106 S C -0.037 174.176 174.600 -0.646 0.000 1.186 106 S CA -0.863 56.986 58.200 -0.586 0.000 0.836 106 S CB 1.675 64.710 63.200 -0.274 0.000 1.186 106 S HN 0.617 nan 8.310 nan 0.000 0.499 107 Q N 0.063 119.665 119.800 -0.330 0.000 2.389 107 Q HA 0.208 4.548 4.340 -0.000 0.000 0.204 107 Q C 1.210 177.407 176.000 0.329 0.000 0.944 107 Q CA 0.709 56.463 55.803 -0.082 0.000 0.908 107 Q CB -0.306 28.490 28.738 0.097 0.000 1.002 107 Q HN 0.774 nan 8.270 nan 0.000 0.493 108 G N -0.130 108.746 108.800 0.127 0.000 2.611 108 G HA2 0.480 4.440 3.960 -0.000 0.000 0.273 108 G HA3 0.480 4.440 3.960 -0.000 0.000 0.273 108 G C -0.010 174.654 174.900 -0.393 0.000 1.305 108 G CA 0.231 45.399 45.100 0.112 0.000 1.010 108 G HN 0.319 nan 8.290 nan 0.000 0.509 109 G N -1.870 106.423 108.800 -0.845 0.000 2.348 109 G HA2 0.629 4.589 3.960 -0.000 0.000 0.296 109 G HA3 0.629 4.589 3.960 -0.000 0.000 0.296 109 G C -0.707 173.724 174.900 -0.783 0.000 1.258 109 G CA 0.546 44.869 45.100 -1.295 0.000 0.868 109 G HN 1.697 nan 8.290 nan 0.000 0.488 110 S N -1.503 113.799 115.700 -0.664 0.000 2.661 110 S HA 0.671 5.141 4.470 -0.000 0.000 0.285 110 S C 0.381 174.904 174.600 -0.127 0.000 1.138 110 S CA -0.554 57.410 58.200 -0.393 0.000 0.855 110 S CB 1.369 64.367 63.200 -0.337 0.000 1.136 110 S HN 0.525 nan 8.310 nan 0.000 0.484 111 F N 0.229 120.198 119.950 0.032 0.000 2.161 111 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 111 F C 2.202 178.045 175.800 0.071 0.000 1.089 111 F CA 1.245 59.275 58.000 0.050 0.000 1.282 111 F CB -1.089 37.894 39.000 -0.028 0.000 1.010 111 F HN 0.805 nan 8.300 nan 0.000 0.485 112 Y N 1.357 121.696 120.300 0.064 0.000 2.274 112 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 112 Y C 2.058 177.949 175.900 -0.015 0.000 1.145 112 Y CA 1.368 59.467 58.100 -0.001 0.000 1.203 112 Y CB -0.714 37.682 38.460 -0.107 0.000 0.984 112 Y HN -0.004 nan 8.280 nan 0.000 0.533 113 D N 0.093 120.364 120.400 -0.215 0.000 2.123 113 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 113 D C 2.264 178.588 176.300 0.039 0.000 0.992 113 D CA 1.605 55.458 54.000 -0.245 0.000 0.833 113 D CB -0.480 40.086 40.800 -0.391 0.000 0.954 113 D HN 0.484 nan 8.370 nan 0.000 0.455 114 A N 0.437 123.365 122.820 0.180 0.000 1.898 114 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 114 A C 2.430 180.103 177.584 0.148 0.000 1.181 114 A CA 0.747 52.921 52.037 0.229 0.000 0.620 114 A CB -0.610 18.535 19.000 0.241 0.000 0.819 114 A HN 0.183 nan 8.150 nan 0.000 0.442 115 L N -2.275 118.995 121.223 0.078 0.000 2.072 115 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 115 L C 2.580 179.394 176.870 -0.094 0.000 1.079 115 L CA 1.613 56.481 54.840 0.047 0.000 0.752 115 L CB -0.693 41.457 42.059 0.152 0.000 0.906 115 L HN 0.578 nan 8.230 nan 0.000 0.436 116 Y N 1.077 121.107 120.300 -0.451 0.000 2.165 116 Y HA -0.081 4.469 4.550 -0.000 0.000 0.286 116 Y C 1.789 177.458 175.900 -0.384 0.000 1.155 116 Y CA 0.769 58.551 58.100 -0.531 0.000 1.164 116 Y CB -0.663 37.272 38.460 -0.875 0.000 0.978 116 Y HN 0.041 nan 8.280 nan 0.000 0.513 120 T N 0.220 114.311 114.554 -0.772 0.000 3.004 120 T HA 0.145 4.495 4.350 -0.000 0.000 0.243 120 T C 1.417 175.765 174.700 -0.587 0.000 1.020 120 T CA 0.728 62.314 62.100 -0.856 0.000 1.145 120 T CB -0.051 67.904 68.868 -1.522 0.000 0.876 120 T HN -0.047 nan 8.240 nan 0.000 0.449 121 F N 1.296 121.183 119.950 -0.104 0.000 2.582 121 F HA 0.516 5.043 4.527 -0.000 0.000 0.290 121 F C 1.738 177.683 175.800 0.242 0.000 1.115 121 F CA 0.031 58.080 58.000 0.080 0.000 1.445 121 F CB -0.503 38.525 39.000 0.046 0.000 1.126 121 F HN 0.392 nan 8.300 nan 0.000 0.574 122 G N 0.797 109.739 108.800 0.237 0.000 2.582 122 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.222 122 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.222 122 G C -1.356 173.743 174.900 0.332 0.000 1.311 122 G CA -0.798 44.444 45.100 0.237 0.000 0.915 122 G HN 0.146 nan 8.290 nan 0.000 0.528 123 L N -0.433 120.942 121.223 0.253 0.000 2.393 123 L HA 0.843 5.183 4.340 -0.000 0.000 0.260 123 L C 0.263 177.089 176.870 -0.074 0.000 1.002 123 L CA -1.178 53.758 54.840 0.160 0.000 0.818 123 L CB 2.259 44.458 42.059 0.235 0.000 1.369 123 L HN 1.394 nan 8.230 nan 0.000 0.412 124 V N -0.464 119.209 119.914 -0.401 0.000 3.007 124 V HA 0.716 4.835 4.120 -0.000 0.000 0.311 124 V C -2.802 172.888 176.094 -0.674 0.000 1.120 124 V CA -2.380 59.425 62.300 -0.825 0.000 0.980 124 V CB 2.070 33.201 31.823 -1.153 0.000 1.033 124 V HN 0.474 nan 8.190 nan 0.000 0.429 125 P HA 0.232 nan 4.420 nan 0.000 0.271 125 P C 0.594 177.678 177.300 -0.360 0.000 1.218 125 P CA 0.174 62.918 63.100 -0.593 0.000 0.780 125 P CB 0.878 32.143 31.700 -0.726 0.000 0.901 126 E N 3.005 123.104 120.200 -0.169 0.000 2.108 126 E HA -0.299 4.051 4.350 -0.000 0.000 0.203 126 E C 1.540 178.079 176.600 -0.102 0.000 1.022 126 E CA 2.072 58.420 56.400 -0.087 0.000 0.823 126 E CB -0.493 29.200 29.700 -0.012 0.000 0.744 126 E HN 0.539 nan 8.360 nan 0.000 0.456 127 E N 0.540 120.681 120.200 -0.099 0.000 2.265 127 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 127 E C 0.304 176.827 176.600 -0.129 0.000 0.996 127 E CA 0.703 57.055 56.400 -0.079 0.000 0.832 127 E CB -0.213 29.467 29.700 -0.033 0.000 0.756 127 E HN 0.280 nan 8.360 nan 0.000 0.491 131 P HA 0.309 nan 4.420 nan 0.000 0.268 131 P C 0.178 177.471 177.300 -0.012 0.000 1.205 131 P CA 0.504 63.665 63.100 0.102 0.000 0.771 131 P CB 0.662 32.459 31.700 0.162 0.000 0.858 136 A N -0.424 122.381 122.820 -0.024 0.000 2.872 136 A HA -0.176 4.144 4.320 -0.000 0.000 0.273 136 A C -0.323 177.273 177.584 0.019 0.000 1.442 136 A CA 1.747 53.786 52.037 0.003 0.000 0.801 136 A CB -1.948 17.078 19.000 0.044 0.000 1.031 136 A HN 0.548 nan 8.150 nan 0.000 0.582 137 D N -1.976 118.402 120.400 -0.035 0.000 2.533 137 D HA 0.706 5.346 4.640 -0.000 0.000 0.247 137 D C 1.314 177.592 176.300 -0.036 0.000 1.056 137 D CA 0.527 54.538 54.000 0.018 0.000 1.054 137 D CB 1.305 42.193 40.800 0.146 0.000 1.400 137 D HN 0.510 nan 8.370 nan 0.000 0.533 138 T N -2.469 112.092 114.554 0.011 0.000 3.040 138 T HA 0.426 4.776 4.350 -0.000 0.000 0.266 138 T C 0.461 175.185 174.700 0.040 0.000 1.005 138 T CA -0.117 61.989 62.100 0.010 0.000 0.906 138 T CB -0.002 68.878 68.868 0.020 0.000 1.082 138 T HN 0.139 nan 8.240 nan 0.000 0.531 139 L N 0.913 122.176 121.223 0.067 0.000 2.354 139 L HA 0.591 4.931 4.340 -0.000 0.000 0.264 139 L C -0.238 176.723 176.870 0.152 0.000 1.008 139 L CA -1.238 53.654 54.840 0.087 0.000 0.819 139 L CB 2.277 44.374 42.059 0.064 0.000 1.339 139 L HN -0.047 nan 8.230 nan 0.000 0.420 140 S N 1.804 117.578 115.700 0.122 0.000 2.549 140 S HA 0.136 4.606 4.470 -0.000 0.000 0.283 140 S C -0.207 174.455 174.600 0.104 0.000 1.320 140 S CA -0.109 58.167 58.200 0.128 0.000 1.058 140 S CB 0.085 63.167 63.200 -0.197 0.000 0.882 140 S HN 0.523 nan 8.310 nan 0.000 0.498 141 N N 1.240 120.092 118.700 0.253 0.000 2.577 141 N HA 0.193 4.933 4.740 -0.000 0.000 0.275 141 N C -0.906 174.677 175.510 0.122 0.000 1.091 141 N CA -0.422 52.659 53.050 0.052 0.000 0.843 141 N CB 0.552 39.029 38.487 -0.016 0.000 1.295 141 N HN 0.717 nan 8.380 nan 0.000 0.530 142 H N 1.372 120.451 119.070 0.015 0.000 2.505 142 H HA 0.163 4.719 4.556 -0.000 0.000 0.286 142 H C 0.638 175.916 175.328 -0.083 0.000 1.072 142 H CA -0.118 55.930 56.048 0.001 0.000 1.141 142 H CB 0.809 30.636 29.762 0.107 0.000 1.550 142 H HN 0.434 nan 8.280 nan 0.000 0.547 143 T N 0.351 114.911 114.554 0.010 0.000 2.746 143 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 143 T C 1.879 176.516 174.700 -0.104 0.000 1.039 143 T CA 1.436 63.509 62.100 -0.044 0.000 1.142 143 T CB 0.131 68.970 68.868 -0.049 0.000 0.866 143 T HN 0.526 nan 8.240 nan 0.000 0.444 144 E N 0.487 120.597 120.200 -0.150 0.000 2.046 144 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 144 E C 2.211 178.558 176.600 -0.421 0.000 0.982 144 E CA 0.601 56.874 56.400 -0.212 0.000 0.800 144 E CB -0.183 29.440 29.700 -0.130 0.000 0.756 144 E HN 0.268 nan 8.360 nan 0.000 0.449 145 L N 0.966 121.813 121.223 -0.628 0.000 2.013 145 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 145 L C 2.235 178.869 176.870 -0.394 0.000 1.073 145 L CA 2.093 56.465 54.840 -0.780 0.000 0.753 145 L CB -0.762 40.956 42.059 -0.569 0.000 0.890 145 L HN 0.025 nan 8.230 nan 0.000 0.432 146 S N -0.311 115.257 115.700 -0.221 0.000 2.368 146 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 146 S C 2.092 176.629 174.600 -0.104 0.000 1.030 146 S CA 1.026 59.152 58.200 -0.124 0.000 0.999 146 S CB -0.604 62.540 63.200 -0.093 0.000 0.844 146 S HN 0.716 nan 8.310 nan 0.000 0.459 147 A N 1.415 124.158 122.820 -0.127 0.000 1.883 147 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 147 A C 2.120 179.643 177.584 -0.102 0.000 1.186 147 A CA 1.272 53.250 52.037 -0.098 0.000 0.624 147 A CB -0.713 18.232 19.000 -0.093 0.000 0.822 147 A HN 0.454 nan 8.150 nan 0.000 0.444 148 L N -0.467 120.666 121.223 -0.151 0.000 2.044 148 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 148 L C 3.058 179.857 176.870 -0.118 0.000 1.075 148 L CA 1.846 56.609 54.840 -0.129 0.000 0.747 148 L CB -0.832 41.133 42.059 -0.156 0.000 0.903 148 L HN 0.650 nan 8.230 nan 0.000 0.435 149 T N -4.197 110.274 114.554 -0.139 0.000 2.857 149 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 149 T C 1.463 176.102 174.700 -0.102 0.000 1.048 149 T CA 1.005 63.040 62.100 -0.109 0.000 1.139 149 T CB -0.351 68.472 68.868 -0.074 0.000 0.874 149 T HN 0.149 nan 8.240 nan 0.000 0.455 150 D N 2.742 123.166 120.400 0.039 0.000 2.123 150 D HA 0.107 4.747 4.640 -0.000 0.000 0.196 150 D C 1.483 177.741 176.300 -0.071 0.000 0.992 150 D CA 1.246 55.280 54.000 0.056 0.000 0.833 150 D CB -0.794 40.041 40.800 0.059 0.000 0.954 150 D HN 0.686 nan 8.370 nan 0.000 0.455 154 A N 0.575 123.249 122.820 -0.243 0.000 1.969 154 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 154 A C 2.155 179.636 177.584 -0.171 0.000 1.169 154 A CA 2.445 54.376 52.037 -0.177 0.000 0.635 154 A CB -0.495 18.437 19.000 -0.113 0.000 0.810 154 A HN 0.962 nan 8.150 nan 0.000 0.445 155 A N -0.376 122.343 122.820 -0.168 0.000 2.015 155 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 155 A C 1.944 179.420 177.584 -0.180 0.000 1.163 155 A CA 1.495 53.448 52.037 -0.141 0.000 0.646 155 A CB -0.329 18.604 19.000 -0.111 0.000 0.806 155 A HN 0.419 nan 8.150 nan 0.000 0.448 156 I N -0.742 119.660 120.570 -0.279 0.000 2.385 156 I HA -0.032 4.138 4.170 -0.000 0.000 0.244 156 I C 2.872 178.781 176.117 -0.347 0.000 1.089 156 I CA 1.325 62.398 61.300 -0.379 0.000 1.410 156 I CB -1.635 35.942 38.000 -0.705 0.000 1.117 156 I HN 0.307 nan 8.210 nan 0.000 0.429 157 A N 0.558 123.155 122.820 -0.372 0.000 1.930 157 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 157 A C 2.067 179.567 177.584 -0.140 0.000 1.175 157 A CA 1.389 53.247 52.037 -0.298 0.000 0.627 157 A CB -0.250 18.570 19.000 -0.300 0.000 0.815 157 A HN 0.378 nan 8.150 nan 0.000 0.443 158 K N -0.929 119.397 120.400 -0.123 0.000 2.413 158 K HA 0.219 4.539 4.320 -0.000 0.000 0.204 158 K C 0.876 177.439 176.600 -0.061 0.000 1.041 158 K CA 0.222 56.469 56.287 -0.067 0.000 1.082 158 K CB 0.926 33.385 32.500 -0.068 0.000 0.871 158 K HN 0.389 nan 8.250 nan 0.000 0.535 159 G N 0.752 109.506 108.800 -0.077 0.000 2.543 159 G HA2 0.284 4.244 3.960 -0.000 0.000 0.267 159 G HA3 0.284 4.244 3.960 -0.000 0.000 0.267 159 G C 0.507 175.381 174.900 -0.044 0.000 1.406 159 G CA -0.077 44.985 45.100 -0.064 0.000 1.048 159 G HN 0.121 nan 8.290 nan 0.000 0.548 160 K N -0.628 119.748 120.400 -0.040 0.000 2.399 160 K HA 0.519 4.839 4.320 -0.000 0.000 0.204 160 K C 0.813 177.397 176.600 -0.025 0.000 1.023 160 K CA -0.254 56.016 56.287 -0.030 0.000 1.127 160 K CB -0.569 31.915 32.500 -0.027 0.000 0.856 160 K HN 0.377 nan 8.250 nan 0.000 0.514 161 L N 1.716 122.919 121.223 -0.033 0.000 2.462 161 L HA 0.170 4.510 4.340 -0.000 0.000 0.272 161 L C 1.345 178.208 176.870 -0.011 0.000 1.166 161 L CA -0.582 54.242 54.840 -0.026 0.000 0.880 161 L CB 0.954 42.988 42.059 -0.043 0.000 1.142 161 L HN 0.273 nan 8.230 nan 0.000 0.473 162 R N 2.127 122.626 120.500 -0.003 0.000 2.237 162 R HA 0.152 4.492 4.340 -0.000 0.000 0.195 162 R C 0.230 176.540 176.300 0.016 0.000 0.956 162 R CA 0.359 56.463 56.100 0.007 0.000 1.029 162 R CB 0.270 30.571 30.300 0.002 0.000 0.972 162 R HN 0.479 nan 8.270 nan 0.000 0.493 163 K N 1.096 121.505 120.400 0.015 0.000 2.687 163 K HA 0.278 4.598 4.320 -0.000 0.000 0.249 163 K C -1.044 175.575 176.600 0.032 0.000 0.994 163 K CA -0.295 56.007 56.287 0.025 0.000 0.913 163 K CB 1.081 33.594 32.500 0.023 0.000 1.202 163 K HN -0.097 nan 8.250 nan 0.000 0.460 164 L N 3.349 124.600 121.223 0.047 0.000 2.417 164 L HA 0.239 4.579 4.340 -0.000 0.000 0.268 164 L C 0.589 177.514 176.870 0.090 0.000 1.158 164 L CA -0.424 54.465 54.840 0.080 0.000 0.819 164 L CB 0.878 43.017 42.059 0.133 0.000 1.112 164 L HN 0.539 nan 8.230 nan 0.000 0.458 165 Q N 1.291 121.148 119.800 0.095 0.000 2.299 165 Q HA 0.400 4.740 4.340 -0.000 0.000 0.246 165 Q C -0.499 175.537 176.000 0.061 0.000 0.935 165 Q CA -0.328 55.515 55.803 0.066 0.000 0.887 165 Q CB 1.740 30.510 28.738 0.054 0.000 1.223 165 Q HN 0.781 nan 8.270 nan 0.000 0.439 166 S N -0.086 115.635 115.700 0.036 0.000 2.588 166 S HA 0.472 4.942 4.470 -0.000 0.000 0.275 166 S C -1.031 173.574 174.600 0.010 0.000 1.130 166 S CA -1.137 57.073 58.200 0.017 0.000 0.855 166 S CB 1.560 64.771 63.200 0.019 0.000 1.116 166 S HN 0.643 nan 8.310 nan 0.000 0.472 167 D N -0.204 120.196 120.400 -0.001 0.000 2.478 167 D HA 0.189 4.829 4.640 -0.000 0.000 0.274 167 D C 1.271 177.572 176.300 0.003 0.000 1.234 167 D CA -0.516 53.484 54.000 0.000 0.000 1.069 167 D CB 0.109 40.906 40.800 -0.005 0.000 1.113 167 D HN 0.672 nan 8.370 nan 0.000 0.571 168 E N -0.445 119.757 120.200 0.003 0.000 2.274 168 E HA -0.172 4.177 4.350 -0.000 0.000 0.194 168 E C 0.109 176.712 176.600 0.005 0.000 0.996 168 E CA 0.653 57.056 56.400 0.005 0.000 0.840 168 E CB -0.468 29.235 29.700 0.005 0.000 0.772 168 E HN 0.350 nan 8.360 nan 0.000 0.491 169 N N 1.627 120.328 118.700 0.002 0.000 2.276 169 N HA 0.025 4.765 4.740 -0.000 0.000 0.212 169 N C -0.379 175.131 175.510 -0.000 0.000 1.127 169 N CA 0.035 53.086 53.050 0.002 0.000 0.834 169 N CB 0.159 38.646 38.487 0.000 0.000 1.014 169 N HN 0.132 nan 8.380 nan 0.000 0.491 170 N N -0.480 118.221 118.700 0.001 0.000 2.741 170 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 170 N C 0.110 175.613 175.510 -0.011 0.000 1.112 170 N CA 0.921 53.972 53.050 0.001 0.000 0.750 170 N CB -1.438 37.053 38.487 0.007 0.000 1.119 170 N HN 0.412 nan 8.380 nan 0.000 0.561 174 W N 1.373 122.654 121.300 -0.032 0.000 2.402 174 W HA -0.043 4.617 4.660 -0.000 0.000 0.286 174 W C 1.390 177.878 176.519 -0.051 0.000 1.221 174 W CA 1.190 58.507 57.345 -0.048 0.000 1.257 174 W CB -0.639 28.780 29.460 -0.068 0.000 1.120 174 W HN 0.165 nan 8.180 nan 0.000 0.551 175 K N 1.133 120.898 120.400 -1.059 0.000 2.097 175 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 175 K C 2.199 178.564 176.600 -0.392 0.000 1.050 175 K CA 1.709 57.392 56.287 -1.008 0.000 0.938 175 K CB -0.190 31.684 32.500 -1.044 0.000 0.718 175 K HN 0.092 nan 8.250 nan 0.000 0.442 176 K N 0.627 120.873 120.400 -0.256 0.000 2.057 176 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 176 K C 2.252 178.832 176.600 -0.033 0.000 1.049 176 K CA 1.274 57.496 56.287 -0.108 0.000 0.931 176 K CB -0.165 32.293 32.500 -0.071 0.000 0.714 176 K HN 0.110 nan 8.250 nan 0.000 0.440 177 A N 1.157 123.972 122.820 -0.008 0.000 1.877 177 A HA -0.132 4.187 4.320 -0.000 0.000 0.216 177 A C 2.414 180.047 177.584 0.080 0.000 1.186 177 A CA 1.532 53.600 52.037 0.051 0.000 0.620 177 A CB -0.736 18.313 19.000 0.082 0.000 0.822 177 A HN 0.074 nan 8.150 nan 0.000 0.443 178 V N -0.163 119.806 119.914 0.090 0.000 2.427 178 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 178 V C 3.030 179.252 176.094 0.213 0.000 1.051 178 V CA 1.820 64.214 62.300 0.155 0.000 1.048 178 V CB -1.211 30.716 31.823 0.173 0.000 0.666 178 V HN 0.626 nan 8.190 nan 0.000 0.456 179 A N 0.175 123.039 122.820 0.073 0.000 1.877 179 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 179 A C 2.450 180.169 177.584 0.225 0.000 1.186 179 A CA 2.120 54.217 52.037 0.100 0.000 0.620 179 A CB -0.858 18.160 19.000 0.029 0.000 0.822 179 A HN 0.561 nan 8.150 nan 0.000 0.443 180 A N -0.643 122.266 122.820 0.149 0.000 1.902 180 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 180 A C 2.231 179.920 177.584 0.174 0.000 1.181 180 A CA 1.884 54.005 52.037 0.140 0.000 0.623 180 A CB -0.904 18.148 19.000 0.086 0.000 0.818 180 A HN 0.409 nan 8.150 nan 0.000 0.443 181 V N -0.716 119.306 119.914 0.180 0.000 2.358 181 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 181 V C 2.317 178.561 176.094 0.251 0.000 1.047 181 V CA 2.341 64.754 62.300 0.188 0.000 1.035 181 V CB -1.098 30.788 31.823 0.105 0.000 0.658 181 V HN 0.715 nan 8.190 nan 0.000 0.452 182 H N -0.071 119.142 119.070 0.239 0.000 2.387 182 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 182 H C 2.468 178.007 175.328 0.353 0.000 1.090 182 H CA 1.804 58.036 56.048 0.307 0.000 1.332 182 H CB -0.047 29.874 29.762 0.266 0.000 1.386 182 H HN 0.480 nan 8.280 nan 0.000 0.516 183 Q N -0.158 119.891 119.800 0.416 0.000 2.119 183 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 183 Q C 2.214 178.286 176.000 0.120 0.000 0.972 183 Q CA 1.174 57.093 55.803 0.193 0.000 0.847 183 Q CB 0.019 28.825 28.738 0.113 0.000 0.903 183 Q HN 0.515 nan 8.270 nan 0.000 0.433 184 I N -0.566 120.079 120.570 0.125 0.000 2.286 184 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 184 I C 1.418 177.477 176.117 -0.098 0.000 1.115 184 I CA 1.345 62.637 61.300 -0.013 0.000 1.392 184 I CB -0.023 37.946 38.000 -0.052 0.000 1.065 184 I HN 0.200 nan 8.210 nan 0.000 0.418 185 Y N -0.727 119.642 120.300 0.114 0.000 2.436 185 Y HA 0.125 4.675 4.550 -0.000 0.000 0.288 185 Y C 2.013 178.030 175.900 0.194 0.000 1.112 185 Y CA 0.588 58.796 58.100 0.179 0.000 1.220 185 Y CB 0.127 38.649 38.460 0.103 0.000 1.073 185 Y HN -0.010 nan 8.280 nan 0.000 0.552 186 L N -1.660 119.719 121.223 0.260 0.000 2.470 186 L HA 0.446 4.786 4.340 -0.000 0.000 0.219 186 L C 0.726 177.632 176.870 0.060 0.000 1.071 186 L CA 0.453 55.400 54.840 0.177 0.000 0.850 186 L CB 0.201 42.390 42.059 0.217 0.000 1.040 186 L HN 0.247 nan 8.230 nan 0.000 0.475 187 G N -0.052 108.758 108.800 0.017 0.000 2.440 187 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.684 187 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.684 187 G C -1.076 173.745 174.900 -0.132 0.000 1.309 187 G CA -0.973 44.096 45.100 -0.052 0.000 0.931 187 G HN -0.235 nan 8.290 nan 0.000 0.612 188 V N 2.961 122.809 119.914 -0.111 0.000 2.432 188 V HA 0.466 4.586 4.120 -0.000 0.000 0.271 188 V C -1.201 174.810 176.094 -0.139 0.000 1.046 188 V CA -0.817 61.404 62.300 -0.132 0.000 0.945 188 V CB 1.141 32.929 31.823 -0.058 0.000 0.992 188 V HN 0.712 nan 8.190 nan 0.000 0.471 189 P HA 0.261 nan 4.420 nan 0.000 0.271 189 P C -2.554 174.779 177.300 0.053 0.000 1.216 189 P CA -1.207 61.880 63.100 -0.021 0.000 0.771 189 P CB 0.209 31.905 31.700 -0.007 0.000 0.864 190 P HA 0.231 nan 4.420 nan 0.000 0.279 190 P C 0.398 177.796 177.300 0.163 0.000 1.239 190 P CA -0.125 63.025 63.100 0.084 0.000 0.789 190 P CB 1.608 33.341 31.700 0.055 0.000 0.933 191 E N 1.064 121.351 120.200 0.145 0.000 2.140 191 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 191 E C 0.289 176.971 176.600 0.136 0.000 0.973 191 E CA 0.813 57.298 56.400 0.142 0.000 0.829 191 E CB 0.240 29.999 29.700 0.097 0.000 0.781 191 E HN 0.449 nan 8.360 nan 0.000 0.466 192 K N 0.243 120.725 120.400 0.136 0.000 2.477 192 K HA 0.452 4.772 4.320 -0.000 0.000 0.255 192 K C -0.898 175.804 176.600 0.169 0.000 0.952 192 K CA -0.640 55.675 56.287 0.046 0.000 0.826 192 K CB 2.389 34.888 32.500 -0.001 0.000 1.331 192 K HN -0.080 nan 8.250 nan 0.000 0.437 193 F N -2.502 117.463 119.950 0.025 0.000 2.741 193 F HA 0.482 5.009 4.527 -0.000 0.000 0.313 193 F C -0.964 174.884 175.800 0.080 0.000 1.153 193 F CA -0.965 57.045 58.000 0.017 0.000 0.931 193 F CB 1.392 40.363 39.000 -0.048 0.000 1.335 193 F HN 0.188 nan 8.300 nan 0.000 0.460 194 T N 1.503 116.220 114.554 0.272 0.000 2.797 194 T HA 0.479 4.829 4.350 -0.000 0.000 0.279 194 T C -2.103 172.835 174.700 0.397 0.000 0.991 194 T CA -0.383 61.848 62.100 0.218 0.000 0.979 194 T CB 0.896 69.829 68.868 0.107 0.000 0.943 194 T HN 0.663 nan 8.240 nan 0.000 0.444 195 Y N 2.514 122.986 120.300 0.288 0.000 2.332 195 Y HA 0.337 4.886 4.550 -0.000 0.000 0.325 195 Y C 0.083 176.130 175.900 0.244 0.000 1.054 195 Y CA -1.162 57.098 58.100 0.267 0.000 1.119 195 Y CB 0.862 39.507 38.460 0.308 0.000 1.168 195 Y HN 0.726 nan 8.280 nan 0.000 0.439 196 K N 4.869 125.094 120.400 -0.291 0.000 3.156 196 K HA -0.234 4.086 4.320 -0.000 0.000 0.266 196 K C 0.890 177.460 176.600 -0.050 0.000 0.966 196 K CA 1.106 57.244 56.287 -0.248 0.000 0.719 196 K CB -1.572 30.693 32.500 -0.392 0.000 1.333 196 K HN 1.395 nan 8.250 nan 0.000 0.468 197 G N -0.360 108.431 108.800 -0.015 0.000 2.179 197 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 197 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 197 G C -0.032 174.858 174.900 -0.016 0.000 0.977 197 G CA 0.795 45.888 45.100 -0.012 0.000 0.641 197 G HN 0.362 nan 8.290 nan 0.000 0.533 198 K N 0.491 120.897 120.400 0.009 0.000 2.316 198 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 198 K C -0.543 175.913 176.600 -0.240 0.000 0.934 198 K CA -0.690 55.509 56.287 -0.147 0.000 0.802 198 K CB 1.597 33.959 32.500 -0.231 0.000 1.171 198 K HN 0.219 nan 8.250 nan 0.000 0.426 199 E N 2.606 122.603 120.200 -0.338 0.000 2.259 199 E HA 0.184 4.533 4.350 -0.000 0.000 0.281 199 E C -1.424 174.830 176.600 -0.577 0.000 1.027 199 E CA -0.285 55.919 56.400 -0.326 0.000 0.838 199 E CB 0.591 30.170 29.700 -0.202 0.000 1.066 199 E HN 0.346 nan 8.360 nan 0.000 0.401 200 Y N 0.838 120.865 120.300 -0.456 0.000 2.576 200 Y HA 0.296 4.846 4.550 -0.000 0.000 0.346 200 Y C 0.465 175.978 175.900 -0.644 0.000 1.018 200 Y CA -0.871 56.921 58.100 -0.514 0.000 1.050 200 Y CB 2.082 40.189 38.460 -0.588 0.000 1.280 200 Y HN 0.528 nan 8.280 nan 0.000 0.474 201 T N -2.372 112.118 114.554 -0.106 0.000 2.936 201 T HA 0.349 4.699 4.350 -0.000 0.000 0.282 201 T C -2.347 172.445 174.700 0.154 0.000 1.003 201 T CA -2.320 59.774 62.100 -0.009 0.000 1.005 201 T CB 1.805 70.720 68.868 0.078 0.000 1.097 201 T HN 0.257 nan 8.240 nan 0.000 0.532 202 P HA -0.053 nan 4.420 nan 0.000 0.216 202 P C 1.494 178.977 177.300 0.305 0.000 1.150 202 P CA 1.009 64.270 63.100 0.269 0.000 0.837 202 P CB 0.105 31.883 31.700 0.131 0.000 0.786 203 K N 0.207 120.767 120.400 0.266 0.000 2.026 203 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 203 K C 2.184 178.955 176.600 0.286 0.000 1.048 203 K CA 2.107 58.556 56.287 0.270 0.000 0.929 203 K CB -0.425 32.193 32.500 0.195 0.000 0.713 203 K HN 0.142 nan 8.250 nan 0.000 0.439 204 S N -0.112 115.732 115.700 0.240 0.000 2.423 204 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 204 S C 1.895 176.681 174.600 0.309 0.000 1.014 204 S CA 0.583 58.926 58.200 0.239 0.000 0.965 204 S CB -0.545 62.779 63.200 0.206 0.000 0.785 204 S HN 0.393 nan 8.310 nan 0.000 0.495 205 F N 2.029 122.055 119.950 0.126 0.000 2.146 205 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 205 F C 1.861 177.629 175.800 -0.053 0.000 1.096 205 F CA 0.993 58.902 58.000 -0.151 0.000 1.275 205 F CB -0.718 38.191 39.000 -0.153 0.000 1.008 205 F HN 0.293 nan 8.300 nan 0.000 0.480 206 F N 1.478 121.415 119.950 -0.023 0.000 2.095 206 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 206 F C 2.207 177.924 175.800 -0.140 0.000 1.104 206 F CA 2.180 60.109 58.000 -0.118 0.000 1.232 206 F CB -0.911 38.090 39.000 0.002 0.000 0.987 206 F HN 0.064 nan 8.300 nan 0.000 0.475 207 E N 0.033 120.045 120.200 -0.314 0.000 2.118 207 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 207 E C 2.356 178.760 176.600 -0.327 0.000 0.992 207 E CA 1.644 57.816 56.400 -0.380 0.000 0.804 207 E CB -0.360 29.294 29.700 -0.077 0.000 0.741 207 E HN 0.554 nan 8.360 nan 0.000 0.458 208 S N 0.386 115.949 115.700 -0.229 0.000 2.447 208 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 208 S C 2.129 176.563 174.600 -0.276 0.000 1.006 208 S CA 1.494 59.594 58.200 -0.167 0.000 0.957 208 S CB -0.632 62.545 63.200 -0.038 0.000 0.773 208 S HN 0.386 nan 8.310 nan 0.000 0.507 209 T N -2.413 111.859 114.554 -0.470 0.000 2.985 209 T HA 0.326 4.676 4.350 -0.000 0.000 0.266 209 T C 1.880 176.364 174.700 -0.359 0.000 1.076 209 T CA 1.115 62.922 62.100 -0.488 0.000 1.135 209 T CB -1.015 67.463 68.868 -0.649 0.000 0.890 209 T HN 1.292 nan 8.240 nan 0.000 0.480 210 G N 1.278 109.850 108.800 -0.381 0.000 2.184 210 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 210 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 210 G C 0.037 174.803 174.900 -0.222 0.000 0.975 210 G CA 0.316 45.255 45.100 -0.268 0.000 0.642 210 G HN 0.668 nan 8.290 nan 0.000 0.536 211 L N 0.020 121.082 121.223 -0.269 0.000 2.461 211 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 211 L C 0.715 177.629 176.870 0.073 0.000 1.197 211 L CA 0.371 55.198 54.840 -0.022 0.000 0.836 211 L CB 0.633 42.738 42.059 0.078 0.000 1.105 211 L HN 0.101 nan 8.230 nan 0.000 0.477 212 K N 1.570 122.107 120.400 0.229 0.000 2.482 212 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 212 K C 0.351 177.146 176.600 0.326 0.000 0.936 212 K CA -0.556 55.878 56.287 0.246 0.000 0.791 212 K CB 2.021 34.580 32.500 0.098 0.000 1.213 212 K HN 0.612 nan 8.250 nan 0.000 0.428 213 A N 1.566 124.573 122.820 0.312 0.000 1.940 213 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 213 A C 1.966 179.703 177.584 0.255 0.000 1.176 213 A CA 2.380 54.607 52.037 0.317 0.000 0.631 213 A CB -0.614 18.508 19.000 0.203 0.000 0.814 213 A HN 0.781 nan 8.150 nan 0.000 0.446 214 S N -0.304 115.476 115.700 0.134 0.000 2.507 214 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 214 S C 0.969 175.517 174.600 -0.086 0.000 0.988 214 S CA 1.216 59.445 58.200 0.049 0.000 0.944 214 S CB -0.390 62.830 63.200 0.034 0.000 0.762 214 S HN 0.493 nan 8.310 nan 0.000 0.526 215 D N 0.334 120.596 120.400 -0.230 0.000 2.348 215 D HA 0.115 4.755 4.640 -0.000 0.000 0.216 215 D C -0.489 175.247 176.300 -0.940 0.000 0.970 215 D CA 0.684 54.263 54.000 -0.702 0.000 0.889 215 D CB -0.054 40.148 40.800 -0.998 0.000 0.912 215 D HN 0.518 nan 8.370 nan 0.000 0.524 216 Y N -0.438 119.812 120.300 -0.084 0.000 2.409 216 Y HA 0.413 4.963 4.550 -0.000 0.000 0.339 216 Y C 0.315 176.228 175.900 0.023 0.000 1.033 216 Y CA -1.372 56.725 58.100 -0.006 0.000 1.094 216 Y CB 1.818 40.350 38.460 0.120 0.000 1.210 216 Y HN -0.333 nan 8.280 nan 0.000 0.456 217 V N -0.803 119.203 119.914 0.153 0.000 2.823 217 V HA 0.730 4.850 4.120 -0.000 0.000 0.312 217 V C -0.367 175.807 176.094 0.132 0.000 1.072 217 V CA -0.926 61.464 62.300 0.150 0.000 0.937 217 V CB 1.697 33.563 31.823 0.072 0.000 1.013 217 V HN 0.703 nan 8.190 nan 0.000 0.430 218 S N 3.719 119.509 115.700 0.150 0.000 2.508 218 S HA 0.819 5.289 4.470 -0.000 0.000 0.284 218 S C -0.688 173.997 174.600 0.142 0.000 1.192 218 S CA -0.547 57.713 58.200 0.101 0.000 1.070 218 S CB 0.286 63.509 63.200 0.038 0.000 1.004 218 S HN 0.709 nan 8.310 nan 0.000 0.493 219 L N 3.210 124.523 121.223 0.150 0.000 2.370 219 L HA 0.719 5.059 4.340 -0.000 0.000 0.266 219 L C 0.222 177.206 176.870 0.190 0.000 1.002 219 L CA -0.668 54.303 54.840 0.218 0.000 0.818 219 L CB 2.368 44.623 42.059 0.327 0.000 1.325 219 L HN 0.665 nan 8.230 nan 0.000 0.418 220 T N -0.509 114.005 114.554 -0.067 0.000 2.681 220 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 220 T C -1.597 172.629 174.700 -0.790 0.000 1.157 220 T CA -0.413 61.415 62.100 -0.452 0.000 1.025 220 T CB 1.993 70.740 68.868 -0.201 0.000 1.441 220 T HN 0.492 nan 8.240 nan 0.000 0.504 221 S N 1.149 116.272 115.700 -0.962 0.000 2.511 221 S HA 0.676 5.146 4.470 -0.000 0.000 0.233 221 S C -2.128 172.088 174.600 -0.640 0.000 1.104 221 S CA -0.444 57.355 58.200 -0.668 0.000 1.129 221 S CB -0.147 62.569 63.200 -0.806 0.000 1.159 221 S HN 0.521 nan 8.310 nan 0.000 0.451 222 Y N 0.536 120.884 120.300 0.079 0.000 2.615 222 Y HA 0.430 4.979 4.550 -0.000 0.000 0.341 222 Y C 1.322 177.192 175.900 -0.050 0.000 1.089 222 Y CA -0.782 57.372 58.100 0.090 0.000 1.049 222 Y CB 1.883 40.462 38.460 0.199 0.000 1.296 222 Y HN 0.498 nan 8.280 nan 0.000 0.470 223 T N -4.118 110.529 114.554 0.156 0.000 3.054 223 T HA -0.007 4.343 4.350 -0.000 0.000 0.255 223 T C 0.812 175.415 174.700 -0.161 0.000 1.035 223 T CA 0.420 62.423 62.100 -0.163 0.000 0.941 223 T CB -0.349 68.478 68.868 -0.068 0.000 1.026 223 T HN 0.793 nan 8.240 nan 0.000 0.533 224 H N 0.253 119.183 119.070 -0.233 0.000 2.547 224 H HA 0.223 4.779 4.556 -0.000 0.000 0.266 224 H C -0.058 174.820 175.328 -0.749 0.000 0.988 224 H CA 0.087 55.894 56.048 -0.402 0.000 1.147 224 H CB -0.315 29.236 29.762 -0.352 0.000 1.365 224 H HN 0.486 nan 8.280 nan 0.000 0.589 225 H N 0.167 118.799 119.070 -0.729 0.000 2.865 225 H HA 0.358 4.914 4.556 -0.000 0.000 0.372 225 H C -2.592 172.445 175.328 -0.484 0.000 1.173 225 H CA -1.931 53.730 56.048 -0.644 0.000 1.147 225 H CB 2.328 31.493 29.762 -0.995 0.000 1.805 225 H HN 0.134 nan 8.280 nan 0.000 0.553 226 P HA 0.043 nan 4.420 nan 0.000 0.272 226 P C -0.259 176.938 177.300 -0.171 0.000 1.223 226 P CA -0.119 62.852 63.100 -0.216 0.000 0.784 226 P CB 0.350 32.014 31.700 -0.060 0.000 0.923 227 F N 1.364 121.255 119.950 -0.099 0.000 2.496 227 F HA 0.103 4.630 4.527 -0.000 0.000 0.344 227 F C 1.019 176.711 175.800 -0.181 0.000 1.155 227 F CA 0.614 58.437 58.000 -0.294 0.000 1.302 227 F CB -0.648 37.985 39.000 -0.611 0.000 1.159 227 F HN 0.421 nan 8.300 nan 0.000 0.595 228 Y N -1.743 118.753 120.300 0.327 0.000 4.490 228 Y HA -0.250 4.300 4.550 -0.000 0.000 0.233 228 Y C 0.620 176.643 175.900 0.204 0.000 1.101 228 Y CA 0.078 58.314 58.100 0.228 0.000 2.010 228 Y CB -2.803 35.759 38.460 0.170 0.000 1.622 228 Y HN 0.638 nan 8.280 nan 0.000 0.675 229 T N -3.109 111.605 114.554 0.265 0.000 2.927 229 T HA 0.766 5.116 4.350 -0.000 0.000 0.286 229 T C -0.272 174.490 174.700 0.103 0.000 1.040 229 T CA -1.076 61.127 62.100 0.172 0.000 1.010 229 T CB 2.730 71.667 68.868 0.114 0.000 1.177 229 T HN 0.173 nan 8.240 nan 0.000 0.546 230 Q N 0.394 120.170 119.800 -0.041 0.000 2.274 230 Q HA 0.686 5.025 4.340 -0.000 0.000 0.260 230 Q C -1.241 174.703 176.000 -0.094 0.000 0.974 230 Q CA -0.857 54.809 55.803 -0.227 0.000 0.876 230 Q CB 1.798 30.265 28.738 -0.452 0.000 1.297 230 Q HN 0.737 nan 8.270 nan 0.000 0.446 231 F N -0.540 119.205 119.950 -0.343 0.000 2.668 231 F HA 0.711 5.238 4.527 -0.000 0.000 0.309 231 F C -3.012 172.599 175.800 -0.315 0.000 1.117 231 F CA -2.825 54.934 58.000 -0.403 0.000 0.951 231 F CB 1.006 39.521 39.000 -0.808 0.000 1.323 231 F HN 0.236 nan 8.300 nan 0.000 0.451 232 P HA 0.320 nan 4.420 nan 0.000 0.293 232 P C -0.645 176.641 177.300 -0.022 0.000 1.313 232 P CA -0.161 62.832 63.100 -0.178 0.000 0.787 232 P CB 1.711 33.388 31.700 -0.040 0.000 0.910 233 L N 3.393 124.509 121.223 -0.178 0.000 2.578 233 L HA -0.081 4.259 4.340 -0.000 0.000 0.279 233 L C 0.867 177.843 176.870 0.176 0.000 1.227 233 L CA 0.498 55.383 54.840 0.076 0.000 0.900 233 L CB 0.036 42.076 42.059 -0.032 0.000 1.144 233 L HN 0.377 nan 8.230 nan 0.000 0.496 234 E N 5.290 125.677 120.200 0.311 0.000 2.110 234 E HA 0.234 4.584 4.350 -0.000 0.000 0.300 234 E C -0.495 176.205 176.600 0.166 0.000 1.278 234 E CA 0.066 56.606 56.400 0.233 0.000 1.365 234 E CB -0.264 29.584 29.700 0.247 0.000 1.283 234 E HN 0.376 nan 8.360 nan 0.000 0.490 235 I N -3.321 117.319 120.570 0.116 0.000 2.828 235 I HA 0.308 4.477 4.170 -0.000 0.000 0.302 235 I C 0.788 176.926 176.117 0.035 0.000 1.101 235 I CA -1.102 60.236 61.300 0.064 0.000 1.031 235 I CB 2.091 40.125 38.000 0.055 0.000 1.231 235 I HN -0.079 nan 8.210 nan 0.000 0.427 236 Q N 1.074 120.883 119.800 0.015 0.000 2.124 236 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 236 Q C 0.593 176.629 176.000 0.061 0.000 0.977 236 Q CA 1.826 57.647 55.803 0.029 0.000 0.850 236 Q CB -0.016 28.716 28.738 -0.010 0.000 0.901 236 Q HN 0.684 nan 8.270 nan 0.000 0.429 237 D N 0.019 120.418 120.400 -0.002 0.000 2.355 237 D HA -0.055 4.585 4.640 -0.000 0.000 0.218 237 D C 0.359 176.559 176.300 -0.166 0.000 1.004 237 D CA 0.430 54.413 54.000 -0.028 0.000 0.880 237 D CB -0.136 40.584 40.800 -0.134 0.000 0.911 237 D HN 0.073 nan 8.370 nan 0.000 0.528 238 N N 1.345 119.952 118.700 -0.155 0.000 2.758 238 N HA -0.027 4.713 4.740 -0.000 0.000 0.293 238 N C 1.207 176.523 175.510 -0.324 0.000 1.273 238 N CA -0.424 52.457 53.050 -0.281 0.000 1.022 238 N CB -0.318 38.072 38.487 -0.162 0.000 1.334 238 N HN 0.239 nan 8.380 nan 0.000 0.519 239 W N -0.341 120.796 121.300 -0.271 0.000 2.595 239 W HA 0.042 4.702 4.660 -0.000 0.000 0.257 239 W C 0.537 176.631 176.519 -0.707 0.000 1.267 239 W CA -0.149 56.960 57.345 -0.394 0.000 1.300 239 W CB -0.425 28.894 29.460 -0.235 0.000 1.120 239 W HN 0.174 nan 8.180 nan 0.000 0.618 240 R N 0.163 119.978 120.500 -1.141 0.000 2.307 240 R HA -0.081 4.259 4.340 -0.000 0.000 0.199 240 R C 0.047 176.025 176.300 -0.537 0.000 1.000 240 R CA 0.806 56.406 56.100 -0.833 0.000 1.023 240 R CB -0.706 29.111 30.300 -0.806 0.000 0.908 240 R HN 0.217 nan 8.270 nan 0.000 0.473 241 H N -1.695 117.252 119.070 -0.205 0.000 2.770 241 H HA -0.122 4.434 4.556 -0.000 0.000 0.309 241 H C 0.684 175.855 175.328 -0.261 0.000 1.206 241 H CA 0.687 56.636 56.048 -0.165 0.000 1.147 241 H CB -2.085 27.623 29.762 -0.089 0.000 1.422 241 H HN 0.441 nan 8.280 nan 0.000 0.420 245 Y N 1.951 122.165 120.300 -0.144 0.000 2.319 245 Y HA 0.439 4.989 4.550 -0.000 0.000 0.328 245 Y C 0.764 176.652 175.900 -0.019 0.000 1.133 245 Y CA -0.127 57.947 58.100 -0.044 0.000 1.265 245 Y CB 0.696 39.168 38.460 0.021 0.000 1.218 245 Y HN 0.566 nan 8.280 nan 0.000 0.508 246 N N 3.626 122.452 118.700 0.209 0.000 2.425 246 N HA 0.432 5.172 4.740 -0.000 0.000 0.268 246 N C -1.620 173.990 175.510 0.167 0.000 0.991 246 N CA -0.222 52.949 53.050 0.203 0.000 0.931 246 N CB 0.476 39.157 38.487 0.322 0.000 1.130 246 N HN 0.602 nan 8.380 nan 0.000 0.493 247 L N 4.024 125.287 121.223 0.066 0.000 2.354 247 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 247 L C -2.122 174.559 176.870 -0.315 0.000 1.005 247 L CA -2.300 52.487 54.840 -0.088 0.000 0.819 247 L CB 2.470 44.583 42.059 0.090 0.000 1.311 247 L HN 0.420 nan 8.230 nan 0.000 0.423 248 P HA -0.013 nan 4.420 nan 0.000 0.269 248 P C 0.472 177.603 177.300 -0.282 0.000 1.215 248 P CA -0.369 62.146 63.100 -0.974 0.000 0.780 248 P CB 0.742 31.846 31.700 -0.992 0.000 0.898 249 L N 2.472 123.602 121.223 -0.154 0.000 2.042 249 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 249 L C 1.554 178.472 176.870 0.079 0.000 1.076 249 L CA 2.129 56.969 54.840 0.002 0.000 0.749 249 L CB -1.231 40.813 42.059 -0.024 0.000 0.893 249 L HN 0.282 nan 8.230 nan 0.000 0.432 250 D N -0.523 119.899 120.400 0.037 0.000 2.117 250 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 250 D C 2.072 178.436 176.300 0.106 0.000 0.987 250 D CA 1.384 55.438 54.000 0.089 0.000 0.829 250 D CB 0.007 40.861 40.800 0.089 0.000 0.961 250 D HN 0.545 nan 8.370 nan 0.000 0.460 251 E N -0.253 119.996 120.200 0.081 0.000 2.106 251 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 251 E C 0.967 177.679 176.600 0.187 0.000 0.984 251 E CA -0.064 56.403 56.400 0.112 0.000 0.806 251 E CB -0.030 29.728 29.700 0.097 0.000 0.750 251 E HN 0.145 nan 8.360 nan 0.000 0.458 255 V N 1.385 121.347 119.914 0.080 0.000 2.343 255 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 255 V C 1.899 177.976 176.094 -0.029 0.000 1.051 255 V CA 1.981 64.275 62.300 -0.010 0.000 1.036 255 V CB -0.527 31.244 31.823 -0.088 0.000 0.654 255 V HN 0.164 nan 8.190 nan 0.000 0.451 256 F N 0.841 120.673 119.950 -0.197 0.000 2.069 256 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 256 F C 2.301 178.075 175.800 -0.043 0.000 1.113 256 F CA 2.060 59.918 58.000 -0.237 0.000 1.214 256 F CB -0.709 38.037 39.000 -0.423 0.000 0.978 256 F HN 0.200 nan 8.300 nan 0.000 0.474 257 D N -0.545 120.023 120.400 0.279 0.000 2.117 257 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 257 D C 1.948 178.332 176.300 0.140 0.000 0.982 257 D CA 1.160 55.298 54.000 0.230 0.000 0.828 257 D CB -0.649 40.263 40.800 0.187 0.000 0.967 257 D HN 0.159 nan 8.370 nan 0.000 0.464 258 N N 0.227 118.985 118.700 0.097 0.000 2.120 258 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 258 N C 1.556 177.109 175.510 0.072 0.000 1.024 258 N CA 1.564 54.653 53.050 0.065 0.000 0.852 258 N CB -0.105 38.399 38.487 0.028 0.000 1.003 258 N HN 0.096 nan 8.380 nan 0.000 0.424 259 A N 0.820 123.668 122.820 0.047 0.000 1.851 259 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 259 A C 2.086 179.782 177.584 0.188 0.000 1.195 259 A CA 1.346 53.432 52.037 0.081 0.000 0.622 259 A CB -0.773 18.228 19.000 0.000 0.000 0.831 259 A HN 0.310 nan 8.150 nan 0.000 0.444 260 I N 0.768 121.424 120.570 0.143 0.000 2.226 260 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 260 I C 1.713 177.905 176.117 0.125 0.000 1.100 260 I CA 1.350 62.735 61.300 0.142 0.000 1.374 260 I CB -1.698 36.392 38.000 0.150 0.000 1.057 260 I HN 0.331 nan 8.210 nan 0.000 0.413 261 N N 0.635 119.406 118.700 0.119 0.000 2.381 261 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 261 N C 1.538 177.105 175.510 0.096 0.000 1.025 261 N CA 1.523 54.629 53.050 0.092 0.000 0.888 261 N CB -0.234 38.300 38.487 0.079 0.000 0.965 261 N HN 0.512 nan 8.380 nan 0.000 0.438 262 T N -3.919 110.723 114.554 0.148 0.000 3.145 262 T HA 0.430 4.780 4.350 -0.000 0.000 0.255 262 T C 1.130 175.914 174.700 0.140 0.000 1.039 262 T CA 0.253 62.457 62.100 0.173 0.000 0.928 262 T CB 0.439 69.448 68.868 0.235 0.000 1.029 262 T HN 0.215 nan 8.240 nan 0.000 0.554 263 G N 0.351 109.197 108.800 0.077 0.000 2.163 263 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.213 263 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.213 263 G C -0.275 174.495 174.900 -0.217 0.000 0.991 263 G CA -0.410 44.630 45.100 -0.101 0.000 0.653 263 G HN 0.579 nan 8.290 nan 0.000 0.518 264 Y N 1.094 121.403 120.300 0.015 0.000 2.403 264 Y HA 0.670 5.220 4.550 -0.000 0.000 0.323 264 Y C 1.191 177.131 175.900 0.066 0.000 1.226 264 Y CA 0.143 58.260 58.100 0.028 0.000 1.235 264 Y CB 1.511 39.997 38.460 0.043 0.000 1.248 264 Y HN 0.298 nan 8.280 nan 0.000 0.489 265 T N -1.073 113.636 114.554 0.257 0.000 2.919 265 T HA 0.831 5.181 4.350 -0.000 0.000 0.282 265 T C -0.826 174.086 174.700 0.353 0.000 1.020 265 T CA -0.786 61.468 62.100 0.256 0.000 0.994 265 T CB 1.248 70.258 68.868 0.236 0.000 1.180 265 T HN 0.440 nan 8.240 nan 0.000 0.566 266 I N 0.711 121.412 120.570 0.219 0.000 2.499 266 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 266 I C 0.003 176.031 176.117 -0.148 0.000 1.048 266 I CA -1.409 59.871 61.300 -0.033 0.000 1.062 266 I CB 1.988 39.831 38.000 -0.262 0.000 1.238 266 I HN 0.938 nan 8.210 nan 0.000 0.426 267 A N 5.744 128.161 122.820 -0.672 0.000 2.347 267 A HA 0.327 4.647 4.320 -0.000 0.000 0.287 267 A C -1.347 175.947 177.584 -0.484 0.000 1.199 267 A CA -0.013 51.488 52.037 -0.893 0.000 0.851 267 A CB -0.007 17.832 19.000 -1.935 0.000 1.118 267 A HN 0.713 nan 8.150 nan 0.000 0.525 268 W N 3.384 124.568 121.300 -0.193 0.000 2.411 268 W HA 0.582 5.242 4.660 -0.000 0.000 0.317 268 W C 0.056 176.773 176.519 0.330 0.000 1.030 268 W CA -1.068 56.326 57.345 0.082 0.000 1.239 268 W CB 1.324 30.834 29.460 0.084 0.000 1.304 268 W HN 0.808 nan 8.180 nan 0.000 0.437 269 G N 3.587 112.488 108.800 0.169 0.000 2.347 269 G HA2 0.499 4.459 3.960 -0.000 0.000 0.314 269 G HA3 0.499 4.459 3.960 -0.000 0.000 0.314 269 G C -1.256 173.408 174.900 -0.394 0.000 1.126 269 G CA -0.361 44.660 45.100 -0.131 0.000 0.929 269 G HN 0.421 nan 8.290 nan 0.000 0.441 270 S N 1.072 116.428 115.700 -0.572 0.000 2.564 270 S HA 0.415 4.885 4.470 -0.000 0.000 0.274 270 S C -1.418 173.014 174.600 -0.279 0.000 1.124 270 S CA -0.778 57.113 58.200 -0.515 0.000 0.869 270 S CB 2.061 64.633 63.200 -1.047 0.000 1.105 270 S HN 0.590 nan 8.310 nan 0.000 0.472 271 D N 2.003 122.308 120.400 -0.158 0.000 2.348 271 D HA 0.236 4.876 4.640 -0.000 0.000 0.253 271 D C 0.934 177.204 176.300 -0.049 0.000 1.161 271 D CA -0.119 53.822 54.000 -0.098 0.000 0.876 271 D CB 1.347 42.102 40.800 -0.074 0.000 1.160 271 D HN 0.455 nan 8.370 nan 0.000 0.459 272 V N 1.128 120.962 119.914 -0.133 0.000 3.276 272 V HA 0.187 4.307 4.120 -0.000 0.000 0.319 272 V C 0.624 176.674 176.094 -0.073 0.000 1.427 272 V CA -0.034 62.108 62.300 -0.263 0.000 1.102 272 V CB -0.343 30.851 31.823 -1.048 0.000 1.020 272 V HN 0.475 nan 8.190 nan 0.000 0.456 273 S N 1.181 116.891 115.700 0.016 0.000 4.087 273 S HA 0.536 5.006 4.470 -0.000 0.000 0.213 273 S C -0.143 174.550 174.600 0.155 0.000 1.415 273 S CA -0.291 57.953 58.200 0.073 0.000 0.893 273 S CB -0.430 62.786 63.200 0.026 0.000 1.529 273 S HN 0.625 nan 8.310 nan 0.000 0.457 274 E N 1.004 121.363 120.200 0.265 0.000 2.356 274 E HA 0.266 4.616 4.350 -0.000 0.000 0.275 274 E C 0.520 177.319 176.600 0.331 0.000 0.904 274 E CA -0.482 56.107 56.400 0.316 0.000 0.757 274 E CB 1.918 31.897 29.700 0.465 0.000 1.232 274 E HN 0.476 nan 8.360 nan 0.000 0.442 275 S N 0.568 116.431 115.700 0.272 0.000 2.419 275 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 275 S C 1.727 176.495 174.600 0.280 0.000 1.019 275 S CA 1.331 59.677 58.200 0.244 0.000 0.982 275 S CB -0.295 63.022 63.200 0.195 0.000 0.789 275 S HN 0.656 nan 8.310 nan 0.000 0.490 276 G N 0.384 109.390 108.800 0.343 0.000 2.443 276 G HA2 0.001 3.961 3.960 -0.000 0.000 0.219 276 G HA3 0.001 3.961 3.960 -0.000 0.000 0.219 276 G C 0.247 175.322 174.900 0.293 0.000 1.131 276 G CA -0.004 45.304 45.100 0.348 0.000 0.775 276 G HN 0.535 nan 8.290 nan 0.000 0.547 277 F N 3.130 123.213 119.950 0.221 0.000 2.421 277 F HA 0.479 5.006 4.527 -0.000 0.000 0.358 277 F C 0.766 176.716 175.800 0.251 0.000 1.115 277 F CA -0.653 57.442 58.000 0.158 0.000 1.160 277 F CB 0.918 40.021 39.000 0.172 0.000 1.123 277 F HN 0.016 nan 8.300 nan 0.000 0.508 278 T N 1.498 116.042 114.554 -0.016 0.000 2.950 278 T HA 0.315 4.665 4.350 -0.000 0.000 0.288 278 T C 1.038 175.897 174.700 0.265 0.000 1.035 278 T CA -0.471 61.722 62.100 0.155 0.000 1.028 278 T CB 1.643 70.573 68.868 0.103 0.000 1.109 278 T HN 0.541 nan 8.240 nan 0.000 0.514 279 R N -0.114 120.552 120.500 0.276 0.000 2.189 279 R HA 0.035 4.375 4.340 -0.000 0.000 0.218 279 R C 0.611 176.979 176.300 0.113 0.000 1.074 279 R CA 1.138 57.431 56.100 0.321 0.000 0.991 279 R CB -1.597 28.831 30.300 0.213 0.000 0.883 279 R HN 0.847 nan 8.270 nan 0.000 0.457 280 D N 0.461 120.854 120.400 -0.012 0.000 2.352 280 D HA 0.192 4.832 4.640 -0.000 0.000 0.236 280 D C 0.841 176.943 176.300 -0.330 0.000 1.148 280 D CA 0.761 54.667 54.000 -0.156 0.000 0.844 280 D CB 0.245 41.012 40.800 -0.055 0.000 0.933 280 D HN 0.611 nan 8.370 nan 0.000 0.507 281 G N 0.220 108.617 108.800 -0.671 0.000 2.141 281 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 281 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 281 G C 0.177 174.714 174.900 -0.606 0.000 0.982 281 G CA 0.075 44.410 45.100 -1.274 0.000 0.662 281 G HN 0.296 nan 8.290 nan 0.000 0.527 282 V N -0.263 119.460 119.914 -0.317 0.000 2.789 282 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 282 V C 0.193 176.189 176.094 -0.162 0.000 1.073 282 V CA -0.397 61.795 62.300 -0.179 0.000 0.921 282 V CB 2.057 33.693 31.823 -0.312 0.000 1.009 282 V HN 1.347 nan 8.190 nan 0.000 0.426 283 A N 3.914 126.657 122.820 -0.129 0.000 2.310 283 A HA 0.873 5.193 4.320 -0.000 0.000 0.304 283 A C -0.524 176.976 177.584 -0.140 0.000 1.231 283 A CA -0.445 51.391 52.037 -0.335 0.000 0.799 283 A CB 1.150 19.754 19.000 -0.661 0.000 1.162 283 A HN 1.325 nan 8.150 nan 0.000 0.486 287 D N 1.425 121.887 120.400 0.104 0.000 2.393 287 D HA 0.192 4.832 4.640 -0.000 0.000 0.232 287 D C -0.253 176.090 176.300 0.071 0.000 1.192 287 D CA 0.271 54.317 54.000 0.077 0.000 0.882 287 D CB 0.555 41.395 40.800 0.066 0.000 1.038 287 D HN 0.123 nan 8.370 nan 0.000 0.499 311 K N 0.281 120.702 120.400 0.035 0.000 3.192 311 K HA -0.152 4.168 4.320 -0.000 0.000 0.278 311 K C 1.272 177.901 176.600 0.049 0.000 1.164 311 K CA 1.416 57.720 56.287 0.028 0.000 0.816 311 K CB -3.255 29.242 32.500 -0.004 0.000 1.256 311 K HN 0.719 nan 8.250 nan 0.000 0.497 312 L N -0.565 120.706 121.223 0.080 0.000 2.056 312 L HA -0.096 4.243 4.340 -0.000 0.000 0.207 312 L C 1.870 178.838 176.870 0.164 0.000 1.078 312 L CA 1.856 56.763 54.840 0.112 0.000 0.749 312 L CB -0.012 42.119 42.059 0.119 0.000 0.901 312 L HN 0.689 nan 8.230 nan 0.000 0.433 313 N N -1.812 116.996 118.700 0.180 0.000 2.187 313 N HA 0.014 4.754 4.740 -0.000 0.000 0.212 313 N C 1.275 176.988 175.510 0.338 0.000 1.152 313 N CA 0.862 54.068 53.050 0.260 0.000 0.872 313 N CB 0.527 39.145 38.487 0.219 0.000 1.025 313 N HN 0.314 nan 8.380 nan 0.000 0.514 314 T N -2.639 112.039 114.554 0.207 0.000 2.985 314 T HA 0.190 4.540 4.350 -0.000 0.000 0.254 314 T C 0.578 175.160 174.700 -0.196 0.000 1.021 314 T CA -0.005 62.181 62.100 0.144 0.000 0.957 314 T CB 0.539 69.442 68.868 0.059 0.000 1.047 314 T HN 0.212 nan 8.240 nan 0.000 0.511 315 K N 0.142 120.293 120.400 -0.414 0.000 2.522 315 K HA 0.679 4.999 4.320 -0.000 0.000 0.275 315 K C -3.576 172.598 176.600 -0.711 0.000 1.006 315 K CA -2.440 53.330 56.287 -0.861 0.000 0.890 315 K CB 0.843 33.097 32.500 -0.411 0.000 1.475 315 K HN -0.273 nan 8.250 nan 0.000 0.441 316 P HA 0.082 nan 4.420 nan 0.000 0.267 316 P C -1.147 176.153 177.300 0.001 0.000 1.205 316 P CA 0.032 63.082 63.100 -0.083 0.000 0.765 316 P CB 0.627 32.298 31.700 -0.049 0.000 0.828 317 Q N 3.105 122.973 119.800 0.114 0.000 2.456 317 Q HA 0.434 4.774 4.340 -0.000 0.000 0.283 317 Q C -2.515 173.544 176.000 0.098 0.000 1.084 317 Q CA -2.166 53.690 55.803 0.087 0.000 0.801 317 Q CB 1.345 30.146 28.738 0.106 0.000 1.434 317 Q HN 0.314 nan 8.270 nan 0.000 0.419 318 P HA 0.041 nan 4.420 nan 0.000 0.267 318 P C -0.604 176.749 177.300 0.089 0.000 1.205 318 P CA -0.001 63.135 63.100 0.061 0.000 0.765 318 P CB 0.746 32.470 31.700 0.040 0.000 0.828 319 Q N 1.665 121.523 119.800 0.097 0.000 2.230 319 Q HA 0.263 4.603 4.340 -0.000 0.000 0.248 319 Q C -0.013 176.074 176.000 0.145 0.000 0.915 319 Q CA -0.751 55.136 55.803 0.139 0.000 0.900 319 Q CB 1.450 30.290 28.738 0.169 0.000 1.229 319 Q HN 0.331 nan 8.270 nan 0.000 0.439 320 K N 2.073 122.550 120.400 0.128 0.000 2.349 320 K HA 0.058 4.378 4.320 -0.000 0.000 0.288 320 K C -1.210 175.474 176.600 0.141 0.000 1.058 320 K CA -0.025 56.317 56.287 0.092 0.000 0.953 320 K CB 0.429 32.929 32.500 -0.001 0.000 0.997 320 K HN 0.548 nan 8.250 nan 0.000 0.477 321 W N 8.452 129.724 121.300 -0.047 0.000 2.288 321 W HA 0.241 4.901 4.660 -0.000 0.000 0.325 321 W C -0.416 176.072 176.519 -0.053 0.000 1.019 321 W CA -1.219 56.104 57.345 -0.037 0.000 1.403 321 W CB 0.380 29.830 29.460 -0.017 0.000 1.226 321 W HN 0.751 nan 8.180 nan 0.000 0.391 322 C N 3.971 123.095 119.300 -0.294 0.000 2.657 322 C HA 0.614 5.074 4.460 -0.000 0.000 0.404 322 C C 1.201 176.087 174.990 -0.172 0.000 1.291 322 C CA -0.164 58.710 59.018 -0.240 0.000 2.218 322 C CB 0.162 27.731 27.740 -0.284 0.000 2.687 322 C HN 0.685 nan 8.230 nan 0.000 0.634 323 T N -0.074 114.448 114.554 -0.053 0.000 2.847 323 T HA 0.249 4.599 4.350 -0.000 0.000 0.279 323 T C 0.776 175.489 174.700 0.023 0.000 0.984 323 T CA 0.243 62.343 62.100 -0.001 0.000 0.988 323 T CB 0.910 69.802 68.868 0.039 0.000 1.040 323 T HN 0.880 nan 8.240 nan 0.000 0.528 324 Q N 0.801 120.630 119.800 0.048 0.000 2.096 324 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 324 Q C 2.360 178.428 176.000 0.114 0.000 0.982 324 Q CA 2.303 58.158 55.803 0.086 0.000 0.850 324 Q CB -1.038 27.777 28.738 0.128 0.000 0.901 324 Q HN 0.913 nan 8.270 nan 0.000 0.422 325 A N 0.091 122.970 122.820 0.099 0.000 1.898 325 A HA -0.201 4.118 4.320 -0.000 0.000 0.216 325 A C 1.901 179.553 177.584 0.114 0.000 1.181 325 A CA 1.617 53.712 52.037 0.098 0.000 0.620 325 A CB -0.555 18.488 19.000 0.072 0.000 0.819 325 A HN 0.541 nan 8.150 nan 0.000 0.442 326 E N -0.776 119.490 120.200 0.110 0.000 2.077 326 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 326 E C 2.282 179.058 176.600 0.293 0.000 0.989 326 E CA 1.159 57.651 56.400 0.152 0.000 0.800 326 E CB -0.165 29.575 29.700 0.067 0.000 0.746 326 E HN 0.607 nan 8.360 nan 0.000 0.452 327 R N 0.879 121.545 120.500 0.277 0.000 2.081 327 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 327 R C 2.327 178.787 176.300 0.268 0.000 1.131 327 R CA 1.702 57.979 56.100 0.295 0.000 0.960 327 R CB -0.025 30.381 30.300 0.176 0.000 0.856 327 R HN 0.032 nan 8.270 nan 0.000 0.436 328 Q N 0.645 120.597 119.800 0.253 0.000 2.084 328 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 328 Q C 1.972 178.080 176.000 0.180 0.000 0.978 328 Q CA 1.524 57.492 55.803 0.274 0.000 0.844 328 Q CB -0.382 28.478 28.738 0.203 0.000 0.898 328 Q HN 0.365 nan 8.270 nan 0.000 0.426 329 L N 0.152 121.457 121.223 0.137 0.000 2.042 329 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 329 L C 2.053 178.967 176.870 0.073 0.000 1.076 329 L CA 2.371 57.258 54.840 0.079 0.000 0.749 329 L CB -1.131 40.978 42.059 0.083 0.000 0.893 329 L HN 0.252 nan 8.230 nan 0.000 0.432 330 A N -1.718 121.174 122.820 0.121 0.000 1.972 330 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 330 A C 2.262 179.889 177.584 0.072 0.000 1.169 330 A CA 1.677 53.752 52.037 0.063 0.000 0.635 330 A CB -1.069 17.892 19.000 -0.065 0.000 0.810 330 A HN 0.644 nan 8.150 nan 0.000 0.446 331 Y N 1.004 121.292 120.300 -0.020 0.000 2.220 331 Y HA -0.119 4.431 4.550 -0.000 0.000 0.291 331 Y C 1.597 177.423 175.900 -0.123 0.000 1.129 331 Y CA 1.684 59.733 58.100 -0.085 0.000 1.161 331 Y CB -0.127 38.214 38.460 -0.198 0.000 0.997 331 Y HN 0.330 nan 8.280 nan 0.000 0.522 332 D N -0.138 120.137 120.400 -0.208 0.000 2.183 332 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 332 D C 1.285 177.407 176.300 -0.296 0.000 0.969 332 D CA 1.458 55.265 54.000 -0.322 0.000 0.842 332 D CB -0.432 40.245 40.800 -0.204 0.000 0.957 332 D HN 0.585 nan 8.370 nan 0.000 0.484 333 N N -0.812 117.782 118.700 -0.177 0.000 2.230 333 N HA -0.118 4.622 4.740 -0.000 0.000 0.202 333 N C -0.162 175.303 175.510 -0.076 0.000 1.119 333 N CA -0.153 52.783 53.050 -0.191 0.000 0.851 333 N CB -0.062 38.367 38.487 -0.096 0.000 0.990 333 N HN -0.042 nan 8.380 nan 0.000 0.497 334 Y N -0.670 119.550 120.300 -0.134 0.000 4.936 334 Y HA -0.229 4.321 4.550 -0.000 0.000 0.266 334 Y C 1.035 176.898 175.900 -0.062 0.000 0.909 334 Y CA 0.224 58.258 58.100 -0.109 0.000 1.828 334 Y CB -2.110 36.297 38.460 -0.089 0.000 1.283 334 Y HN 0.327 nan 8.280 nan 0.000 0.511 335 E N -0.338 119.919 120.200 0.095 0.000 2.208 335 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 335 E C 0.351 176.953 176.600 0.003 0.000 0.988 335 E CA 1.311 57.742 56.400 0.051 0.000 0.828 335 E CB 0.095 29.826 29.700 0.051 0.000 0.763 335 E HN 0.279 nan 8.360 nan 0.000 0.478 336 T N 0.536 115.091 114.554 0.003 0.000 2.874 336 T HA 0.184 4.534 4.350 -0.000 0.000 0.321 336 T C 0.537 175.278 174.700 0.068 0.000 1.075 336 T CA -0.301 61.799 62.100 -0.001 0.000 0.966 336 T CB 1.281 70.142 68.868 -0.011 0.000 1.001 336 T HN 0.176 nan 8.240 nan 0.000 0.476 337 T N -1.420 113.143 114.554 0.014 0.000 3.358 337 T HA 0.192 4.542 4.350 -0.000 0.000 0.263 337 T C 0.243 174.928 174.700 -0.024 0.000 0.998 337 T CA -0.150 61.943 62.100 -0.013 0.000 1.130 337 T CB 0.053 68.851 68.868 -0.115 0.000 1.165 337 T HN 0.290 nan 8.240 nan 0.000 0.426 338 D N 4.364 124.737 120.400 -0.045 0.000 2.435 338 D HA 0.170 4.810 4.640 -0.000 0.000 0.230 338 D C -0.673 175.600 176.300 -0.044 0.000 1.215 338 D CA -0.054 53.918 54.000 -0.047 0.000 0.947 338 D CB 0.510 41.281 40.800 -0.049 0.000 1.048 338 D HN 0.552 nan 8.370 nan 0.000 0.512 339 D N 2.046 122.415 120.400 -0.050 0.000 2.357 339 D HA -0.082 4.558 4.640 -0.000 0.000 0.265 339 D C 0.134 176.389 176.300 -0.075 0.000 1.334 339 D CA -0.079 53.868 54.000 -0.088 0.000 0.984 339 D CB -0.112 40.620 40.800 -0.114 0.000 1.077 339 D HN 0.344 nan 8.370 nan 0.000 0.514 340 H N 1.073 120.027 119.070 -0.193 0.000 2.527 340 H HA 0.531 5.087 4.556 -0.000 0.000 0.321 340 H C 0.463 175.659 175.328 -0.220 0.000 1.087 340 H CA -0.348 55.594 56.048 -0.177 0.000 1.337 340 H CB 1.205 30.846 29.762 -0.202 0.000 1.440 340 H HN 0.413 nan 8.280 nan 0.000 0.490 344 I N 5.115 125.811 120.570 0.210 0.000 2.342 344 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 344 I C -0.017 176.203 176.117 0.172 0.000 1.010 344 I CA -0.292 61.065 61.300 0.095 0.000 1.308 344 I CB 0.632 38.537 38.000 -0.159 0.000 1.400 344 I HN 0.732 nan 8.210 nan 0.000 0.488 345 Y N 3.998 124.324 120.300 0.044 0.000 2.610 345 Y HA 0.711 5.261 4.550 -0.000 0.000 0.254 345 Y C 0.302 176.235 175.900 0.054 0.000 1.110 345 Y CA -0.579 57.552 58.100 0.052 0.000 1.238 345 Y CB 0.111 38.596 38.460 0.041 0.000 1.322 345 Y HN 0.413 nan 8.280 nan 0.000 0.547 346 G N 0.535 109.118 108.800 -0.362 0.000 2.550 346 G HA2 0.585 4.544 3.960 -0.000 0.000 0.293 346 G HA3 0.585 4.544 3.960 -0.000 0.000 0.293 346 G C -2.157 172.677 174.900 -0.111 0.000 1.402 346 G CA -0.971 43.977 45.100 -0.252 0.000 0.784 346 G HN 0.103 nan 8.290 nan 0.000 0.482 347 I N 0.331 120.862 120.570 -0.065 0.000 2.582 347 I HA 0.703 4.873 4.170 -0.000 0.000 0.292 347 I C 0.171 176.272 176.117 -0.027 0.000 1.066 347 I CA -0.828 60.440 61.300 -0.054 0.000 1.053 347 I CB 2.187 40.165 38.000 -0.036 0.000 1.241 347 I HN 0.831 nan 8.210 nan 0.000 0.421 348 A N 5.646 128.479 122.820 0.021 0.000 2.532 348 A HA 0.837 5.157 4.320 -0.000 0.000 0.290 348 A C -1.267 176.429 177.584 0.187 0.000 1.143 348 A CA -0.745 51.355 52.037 0.104 0.000 0.728 348 A CB 2.017 21.114 19.000 0.163 0.000 1.317 348 A HN 0.653 nan 8.150 nan 0.000 0.414 349 K N 0.620 121.134 120.400 0.190 0.000 2.318 349 K HA 0.457 4.777 4.320 -0.000 0.000 0.249 349 K C -1.178 175.542 176.600 0.199 0.000 0.942 349 K CA -0.748 55.677 56.287 0.230 0.000 0.808 349 K CB 1.793 34.361 32.500 0.114 0.000 1.189 349 K HN 0.883 nan 8.250 nan 0.000 0.428 350 D N 0.617 121.151 120.400 0.223 0.000 2.451 350 D HA -0.081 4.559 4.640 -0.000 0.000 0.259 350 D C 1.044 177.321 176.300 -0.037 0.000 1.201 350 D CA -0.233 53.731 54.000 -0.060 0.000 1.028 350 D CB 0.537 41.327 40.800 -0.017 0.000 1.095 350 D HN 0.448 nan 8.370 nan 0.000 0.539 351 Q N -0.440 119.292 119.800 -0.115 0.000 2.291 351 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 351 Q C 0.708 176.683 176.000 -0.040 0.000 0.970 351 Q CA 1.392 57.146 55.803 -0.081 0.000 0.876 351 Q CB -0.448 28.222 28.738 -0.113 0.000 0.935 351 Q HN 0.688 nan 8.270 nan 0.000 0.455 352 E N 0.079 120.269 120.200 -0.015 0.000 2.465 352 E HA 0.200 4.550 4.350 -0.000 0.000 0.191 352 E C 0.545 177.157 176.600 0.020 0.000 1.053 352 E CA 0.428 56.828 56.400 0.000 0.000 0.869 352 E CB 0.203 29.906 29.700 0.005 0.000 0.977 352 E HN 0.634 nan 8.360 nan 0.000 0.483 353 G N 1.170 109.993 108.800 0.039 0.000 2.179 353 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 353 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 353 G C 0.030 174.965 174.900 0.058 0.000 0.977 353 G CA -0.109 45.016 45.100 0.040 0.000 0.641 353 G HN 0.204 nan 8.290 nan 0.000 0.533 354 N N 1.381 120.145 118.700 0.107 0.000 2.441 354 N HA 0.294 5.034 4.740 -0.000 0.000 0.251 354 N C 0.288 175.873 175.510 0.124 0.000 1.242 354 N CA 0.512 53.612 53.050 0.082 0.000 0.898 354 N CB 0.539 39.095 38.487 0.114 0.000 1.100 354 N HN 0.593 nan 8.380 nan 0.000 0.443 355 E N 0.937 121.089 120.200 -0.081 0.000 2.204 355 E HA 0.370 4.719 4.350 -0.000 0.000 0.276 355 E C -0.915 175.506 176.600 -0.299 0.000 0.974 355 E CA -0.396 55.958 56.400 -0.077 0.000 0.815 355 E CB 1.009 30.621 29.700 -0.147 0.000 1.119 355 E HN 0.415 nan 8.360 nan 0.000 0.393 356 Y N 0.461 120.676 120.300 -0.141 0.000 2.524 356 Y HA 0.299 4.848 4.550 -0.000 0.000 0.347 356 Y C -0.608 175.097 175.900 -0.326 0.000 1.005 356 Y CA -0.903 57.105 58.100 -0.153 0.000 1.025 356 Y CB 0.951 39.399 38.460 -0.021 0.000 1.275 356 Y HN 0.466 nan 8.280 nan 0.000 0.460 360 K N 3.620 124.258 120.400 0.396 0.000 2.267 360 K HA 0.405 4.725 4.320 -0.000 0.000 0.282 360 K C -0.251 176.426 176.600 0.127 0.000 1.078 360 K CA -0.317 56.100 56.287 0.217 0.000 0.903 360 K CB 0.733 33.260 32.500 0.046 0.000 1.111 360 K HN 0.706 nan 8.250 nan 0.000 0.475 361 N N 0.799 119.546 118.700 0.078 0.000 2.478 361 N HA 0.164 4.903 4.740 -0.000 0.000 0.275 361 N C -0.447 174.993 175.510 -0.117 0.000 1.221 361 N CA -0.370 52.579 53.050 -0.169 0.000 0.979 361 N CB 1.428 39.619 38.487 -0.494 0.000 1.202 361 N HN 0.545 nan 8.380 nan 0.000 0.564 362 S N -0.254 115.293 115.700 -0.255 0.000 2.661 362 S HA 0.265 4.735 4.470 -0.000 0.000 0.245 362 S C -0.404 174.224 174.600 0.046 0.000 1.117 362 S CA -0.680 57.457 58.200 -0.106 0.000 1.091 362 S CB -0.472 62.656 63.200 -0.119 0.000 0.887 362 S HN 0.521 nan 8.310 nan 0.000 0.491 363 W N 2.312 123.625 121.300 0.021 0.000 3.015 363 W HA 0.597 5.257 4.660 -0.000 0.000 0.429 363 W C 1.185 177.748 176.519 0.073 0.000 0.976 363 W CA -0.593 56.771 57.345 0.032 0.000 2.086 363 W CB -0.666 28.839 29.460 0.075 0.000 1.125 363 W HN 0.708 nan 8.180 nan 0.000 0.721 364 G N 0.965 109.907 108.800 0.238 0.000 2.750 364 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.228 364 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.228 364 G C 0.706 175.735 174.900 0.215 0.000 1.367 364 G CA 0.364 45.572 45.100 0.179 0.000 0.871 364 G HN 0.236 nan 8.290 nan 0.000 0.560 365 T N -2.756 111.894 114.554 0.160 0.000 3.054 365 T HA 0.252 4.601 4.350 -0.000 0.000 0.255 365 T C 0.929 175.704 174.700 0.125 0.000 1.035 365 T CA 0.786 62.974 62.100 0.146 0.000 0.941 365 T CB 0.204 69.136 68.868 0.105 0.000 1.026 365 T HN 0.701 nan 8.240 nan 0.000 0.533 366 N N 3.254 122.032 118.700 0.131 0.000 3.050 366 N HA 0.254 4.994 4.740 -0.000 0.000 0.289 366 N C -0.647 174.922 175.510 0.099 0.000 1.209 366 N CA -0.107 53.000 53.050 0.095 0.000 1.154 366 N CB -0.332 38.205 38.487 0.083 0.000 1.444 366 N HN 0.656 nan 8.380 nan 0.000 0.529 367 S N -0.449 115.285 115.700 0.057 0.000 2.643 367 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 367 S C 0.763 175.276 174.600 -0.145 0.000 1.166 367 S CA -0.945 57.241 58.200 -0.024 0.000 0.815 367 S CB 1.386 64.589 63.200 0.004 0.000 1.139 367 S HN 0.175 nan 8.310 nan 0.000 0.472 368 K N -0.362 119.849 120.400 -0.315 0.000 2.074 368 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 368 K C 0.105 176.384 176.600 -0.535 0.000 1.048 368 K CA 1.938 57.919 56.287 -0.509 0.000 0.926 368 K CB -0.355 31.659 32.500 -0.811 0.000 0.713 368 K HN 0.678 nan 8.250 nan 0.000 0.444 369 Y N 0.824 121.066 120.300 -0.097 0.000 2.751 369 Y HA 0.288 4.838 4.550 -0.000 0.000 0.289 369 Y C -0.408 175.498 175.900 0.011 0.000 1.110 369 Y CA -0.897 57.195 58.100 -0.013 0.000 1.251 369 Y CB -0.001 38.475 38.460 0.027 0.000 1.178 369 Y HN 0.095 nan 8.280 nan 0.000 0.540 370 N N 0.683 119.440 118.700 0.095 0.000 2.740 370 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 370 N C 1.200 176.809 175.510 0.164 0.000 1.062 370 N CA 1.380 54.498 53.050 0.113 0.000 0.704 370 N CB -1.295 37.256 38.487 0.107 0.000 0.968 370 N HN 0.819 nan 8.380 nan 0.000 0.547 371 G N -2.039 106.894 108.800 0.222 0.000 2.175 371 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 371 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 371 G C -0.078 175.109 174.900 0.478 0.000 0.982 371 G CA 0.254 45.588 45.100 0.390 0.000 0.641 371 G HN 0.376 nan 8.290 nan 0.000 0.527 372 I N 0.313 121.088 120.570 0.342 0.000 2.437 372 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 372 I C 0.292 176.567 176.117 0.263 0.000 0.984 372 I CA -1.480 60.000 61.300 0.301 0.000 1.214 372 I CB 1.094 39.163 38.000 0.115 0.000 1.365 372 I HN 0.159 nan 8.210 nan 0.000 0.469 373 W N 4.472 125.709 121.300 -0.105 0.000 2.719 373 W HA 0.408 5.068 4.660 -0.000 0.000 0.352 373 W C -1.246 174.998 176.519 -0.458 0.000 1.085 373 W CA -0.569 56.693 57.345 -0.139 0.000 1.187 373 W CB 2.019 31.461 29.460 -0.030 0.000 1.417 373 W HN 0.291 nan 8.180 nan 0.000 0.557 374 Y N 1.068 121.237 120.300 -0.219 0.000 2.328 374 Y HA 0.503 5.053 4.550 -0.000 0.000 0.336 374 Y C 0.314 176.180 175.900 -0.056 0.000 0.960 374 Y CA -0.694 57.169 58.100 -0.395 0.000 1.134 374 Y CB 1.431 39.128 38.460 -1.272 0.000 1.166 374 Y HN 0.291 nan 8.280 nan 0.000 0.464 375 A N 2.431 125.373 122.820 0.204 0.000 2.303 375 A HA 0.600 4.920 4.320 -0.000 0.000 0.320 375 A C -0.018 177.715 177.584 0.249 0.000 1.192 375 A CA -0.769 51.405 52.037 0.229 0.000 0.821 375 A CB 0.362 19.505 19.000 0.238 0.000 1.188 375 A HN 0.748 nan 8.150 nan 0.000 0.492 376 S N 2.491 118.297 115.700 0.177 0.000 2.579 376 S HA 0.131 4.601 4.470 -0.000 0.000 0.275 376 S C 0.854 175.482 174.600 0.047 0.000 1.345 376 S CA -0.034 58.063 58.200 -0.172 0.000 1.031 376 S CB 0.673 63.752 63.200 -0.202 0.000 0.892 376 S HN 0.675 nan 8.310 nan 0.000 0.529 377 K N 1.710 122.063 120.400 -0.079 0.000 2.103 377 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 377 K C 2.402 179.108 176.600 0.177 0.000 1.048 377 K CA 1.422 57.752 56.287 0.072 0.000 0.930 377 K CB -0.683 31.852 32.500 0.060 0.000 0.716 377 K HN 0.790 nan 8.250 nan 0.000 0.444 378 A N 1.041 124.011 122.820 0.250 0.000 1.902 378 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 378 A C 1.973 179.670 177.584 0.189 0.000 1.181 378 A CA 1.103 53.267 52.037 0.211 0.000 0.623 378 A CB -0.649 18.537 19.000 0.311 0.000 0.818 378 A HN 0.349 nan 8.150 nan 0.000 0.443 379 F N 0.661 120.713 119.950 0.170 0.000 2.102 379 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 379 F C 2.246 178.218 175.800 0.288 0.000 1.105 379 F CA 2.066 60.230 58.000 0.273 0.000 1.239 379 F CB -0.252 38.943 39.000 0.325 0.000 0.991 379 F HN 0.031 nan 8.300 nan 0.000 0.474 380 V N 1.109 121.267 119.914 0.407 0.000 2.343 380 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 380 V C 2.587 178.719 176.094 0.063 0.000 1.051 380 V CA 2.241 64.710 62.300 0.282 0.000 1.036 380 V CB -0.807 30.998 31.823 -0.029 0.000 0.654 380 V HN 0.346 nan 8.190 nan 0.000 0.451 381 R N -1.233 119.225 120.500 -0.070 0.000 2.096 381 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 381 R C 2.349 178.642 176.300 -0.011 0.000 1.127 381 R CA 2.036 58.045 56.100 -0.151 0.000 0.968 381 R CB -0.303 29.719 30.300 -0.463 0.000 0.861 381 R HN 0.578 nan 8.270 nan 0.000 0.440 382 Y N 0.451 120.654 120.300 -0.161 0.000 2.347 382 Y HA 0.085 4.635 4.550 -0.000 0.000 0.294 382 Y C 1.391 177.224 175.900 -0.112 0.000 1.117 382 Y CA 1.025 59.043 58.100 -0.136 0.000 1.184 382 Y CB 0.445 38.821 38.460 -0.140 0.000 1.047 382 Y HN -0.134 nan 8.280 nan 0.000 0.546 383 K N -0.110 120.154 120.400 -0.226 0.000 2.353 383 K HA 0.189 4.509 4.320 -0.000 0.000 0.195 383 K C 0.655 177.221 176.600 -0.057 0.000 1.031 383 K CA 0.231 56.320 56.287 -0.330 0.000 1.079 383 K CB 0.194 32.252 32.500 -0.738 0.000 0.857 383 K HN 0.155 nan 8.250 nan 0.000 0.535 387 I N -2.585 118.164 120.570 0.298 0.000 2.934 387 I HA 0.818 4.988 4.170 -0.000 0.000 0.306 387 I C -1.273 174.818 176.117 -0.043 0.000 1.110 387 I CA -1.083 60.272 61.300 0.092 0.000 1.019 387 I CB 2.281 40.174 38.000 -0.178 0.000 1.227 387 I HN 0.210 nan 8.210 nan 0.000 0.434 388 V N 4.292 124.007 119.914 -0.332 0.000 2.540 388 V HA 0.715 4.835 4.120 -0.000 0.000 0.302 388 V C -0.127 175.716 176.094 -0.418 0.000 1.035 388 V CA -0.436 61.652 62.300 -0.353 0.000 0.873 388 V CB 1.898 33.416 31.823 -0.508 0.000 0.992 388 V HN 0.723 nan 8.190 nan 0.000 0.428 389 V N 0.862 120.728 119.914 -0.079 0.000 3.130 389 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 389 V C -0.230 176.091 176.094 0.379 0.000 1.158 389 V CA -0.935 61.463 62.300 0.163 0.000 1.029 389 V CB 1.877 33.700 31.823 -0.000 0.000 1.057 389 V HN 0.877 nan 8.190 nan 0.000 0.436 390 H N 1.344 120.647 119.070 0.387 0.000 2.897 390 H HA 0.235 4.791 4.556 -0.000 0.000 0.347 390 H C 0.999 176.239 175.328 -0.147 0.000 1.068 390 H CA 1.122 57.207 56.048 0.061 0.000 1.426 390 H CB 1.376 31.198 29.762 0.100 0.000 1.410 390 H HN 0.812 nan 8.280 nan 0.000 0.597 391 K N 2.435 122.638 120.400 -0.327 0.000 2.113 391 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 391 K C 1.013 177.560 176.600 -0.089 0.000 1.047 391 K CA 1.812 57.984 56.287 -0.192 0.000 0.928 391 K CB 0.196 32.548 32.500 -0.246 0.000 0.716 391 K HN 0.586 nan 8.250 nan 0.000 0.446 392 D N 0.060 120.521 120.400 0.103 0.000 2.371 392 D HA -0.042 4.598 4.640 -0.000 0.000 0.221 392 D C 1.383 177.399 176.300 -0.472 0.000 0.986 392 D CA 0.511 54.456 54.000 -0.092 0.000 0.899 392 D CB 0.102 40.922 40.800 0.034 0.000 0.902 392 D HN 0.214 nan 8.370 nan 0.000 0.530 393 A N 0.133 122.530 122.820 -0.705 0.000 2.119 393 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 393 A C 1.136 178.540 177.584 -0.300 0.000 1.152 393 A CA 0.085 51.673 52.037 -0.748 0.000 0.708 393 A CB -0.218 18.414 19.000 -0.613 0.000 0.805 393 A HN 0.166 nan 8.150 nan 0.000 0.460 394 L N 1.193 122.289 121.223 -0.211 0.000 2.380 394 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 394 L C -2.278 174.539 176.870 -0.089 0.000 1.138 394 L CA -2.003 52.761 54.840 -0.126 0.000 0.832 394 L CB 0.486 42.473 42.059 -0.120 0.000 1.124 394 L HN 0.033 nan 8.230 nan 0.000 0.454 395 P HA -0.038 nan 4.420 nan 0.000 0.266 395 P C 0.552 177.832 177.300 -0.033 0.000 1.195 395 P CA -0.181 62.903 63.100 -0.028 0.000 0.768 395 P CB 0.774 32.472 31.700 -0.004 0.000 0.838 396 K N 2.905 123.288 120.400 -0.027 0.000 2.074 396 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 396 K C 1.955 178.534 176.600 -0.034 0.000 1.048 396 K CA 1.945 58.213 56.287 -0.031 0.000 0.926 396 K CB -1.321 31.167 32.500 -0.021 0.000 0.713 396 K HN 0.583 nan 8.250 nan 0.000 0.444 397 A N 0.141 122.945 122.820 -0.026 0.000 1.930 397 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 397 A C 2.298 179.857 177.584 -0.043 0.000 1.175 397 A CA 1.714 53.731 52.037 -0.033 0.000 0.627 397 A CB -0.434 18.553 19.000 -0.021 0.000 0.815 397 A HN 0.541 nan 8.150 nan 0.000 0.443 398 I N -0.914 119.642 120.570 -0.024 0.000 2.286 398 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 398 I C 2.498 178.589 176.117 -0.044 0.000 1.104 398 I CA 1.348 62.644 61.300 -0.008 0.000 1.397 398 I CB -0.257 37.758 38.000 0.026 0.000 1.072 398 I HN 0.292 nan 8.210 nan 0.000 0.417 399 K N 0.946 121.306 120.400 -0.066 0.000 2.059 399 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 399 K C 2.181 178.727 176.600 -0.090 0.000 1.050 399 K CA 1.892 58.120 56.287 -0.097 0.000 0.927 399 K CB -0.181 32.266 32.500 -0.087 0.000 0.714 399 K HN 0.344 nan 8.250 nan 0.000 0.447 400 A N 1.172 123.947 122.820 -0.075 0.000 1.898 400 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 400 A C 1.831 179.357 177.584 -0.096 0.000 1.181 400 A CA 1.490 53.483 52.037 -0.073 0.000 0.620 400 A CB -0.273 18.689 19.000 -0.064 0.000 0.819 400 A HN 0.241 nan 8.150 nan 0.000 0.442 401 K N -0.424 119.892 120.400 -0.140 0.000 2.147 401 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 401 K C 1.452 177.968 176.600 -0.140 0.000 1.049 401 K CA 1.126 57.255 56.287 -0.264 0.000 0.936 401 K CB -0.283 31.916 32.500 -0.503 0.000 0.722 401 K HN 0.468 nan 8.250 nan 0.000 0.446 402 L N -0.438 120.762 121.223 -0.038 0.000 2.558 402 L HA 0.091 4.431 4.340 -0.000 0.000 0.225 402 L C 1.025 177.915 176.870 0.033 0.000 1.128 402 L CA 0.296 55.160 54.840 0.040 0.000 0.868 402 L CB -0.041 41.934 42.059 -0.139 0.000 1.006 402 L HN 0.389 nan 8.230 nan 0.000 0.454 403 G N 1.323 110.115 108.800 -0.014 0.000 2.176 403 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 403 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 403 G C 0.112 175.006 174.900 -0.010 0.000 1.024 403 G CA -0.169 44.935 45.100 0.006 0.000 0.755 403 G HN 0.311 nan 8.290 nan 0.000 0.507 404 I N 1.146 121.670 120.570 -0.076 0.000 2.301 404 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 404 I C 1.142 177.219 176.117 -0.066 0.000 1.046 404 I CA 0.052 61.294 61.300 -0.096 0.000 1.282 404 I CB 0.641 38.515 38.000 -0.210 0.000 1.409 404 I HN 0.353 nan 8.210 nan 0.000 0.484 405 K N 0.000 120.377 120.400 -0.038 0.000 2.780 405 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 405 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 405 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 405 K HN 0.000 nan 8.250 nan 0.000 0.543